5-(5-{[(2-ethylbutyl)amino]methyl}-2-thienyl)-3-[1-(ethylsulfonyl)-4-piperidinyl]-1H-indole-7-carboxamide

HCID 57732621

Notes Reactions

Substructure search Find similar structures

Basic information

Standard SMILES: CCC(CC)CNCc1ccc(-c2cc(C(N)=O)c3[nH]cc(C4CCN(S(=O)(=O)CC)CC4)c3c2)s1
InChIKey: MZSAKRWYICVHCY-UHFFFAOYSA-N
Molecular formula: C27H38N4O3S2
Average molar mass: 530.7 g/mol
Monoisotopic mass: 530.23853343

Names & identifiers

Preferred name: 5-(5-{[(2-ethylbutyl)amino]methyl}-2-thienyl)-3-[1-(ethylsulfonyl)-4-piperidinyl]-1H-indole-7-carboxamide
IUPAC: 5-[5-[(2-ethylbutylamino)methyl]thiophen-2-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide

Names & synonyms

SCHEMBL551654MZSAKRWYICVHCY-UHFFFAOYSA-N5-(5-{[(2-ethylbutyl)amino]methyl}-2-thienyl)-3-[1-(ethylsulfonyl)-4-piperidinyl]-1H-indole-7-carboxamide

Database identifiers

PubChem CID: 57732621

Properties

Computed structural properties

XLogP: 3.9
Topological polar surface area: 145 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 6
Rotatable bonds: 11
Heavy atoms: 36
Formal charge: 0
Complexity: 823

Related reactions

29 records

New reaction record

HRID 123826As productTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 140436As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 189638As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 297205As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 562180As reactantuspto-grants-2011_11

HRID 562181As productuspto-grants-2011_11

HRID 562182As reactantuspto-grants-2011_11

HRID 562184As reactantuspto-grants-2011_11

Compound notes

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