5H-1,3-Dioxolo(4,5-f)indole-7-acetic acid, 5-(m-bromobenzoyl)-6-methyl-

HCID 39613

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Basic information

CAS: 50332-02-0
Standard SMILES: Cc1c(CC(=O)O)c2cc3c(cc2n1C(=O)c1cccc(Br)c1)OCO3
InChIKey: RSHMNPPFIJILTR-UHFFFAOYSA-N
Molecular formula: C19H14BrNO5
Average molar mass: 416.2 g/mol
Monoisotopic mass: 415.00554

Names & identifiers

Preferred name: 5H-1,3-Dioxolo(4,5-f)indole-7-acetic acid, 5-(m-bromobenzoyl)-6-methyl-
IUPAC: 2-[5-(3-bromobenzoyl)-6-methyl-[1,3]dioxolo[4,5-f]indol-7-yl]acetic acid
English name: 5-(3-Bromobenzoyl)-6-methyl-5H-1,3-dioxolo[4,5-f]indole-7-acetic acid
Molecular formula: C19H14BrNO5
Molecular weight: 416.22

Names & synonyms

50332-02-0BRN 10440205H-1,3-DIOXOLO(4,5-f)INDOLE-7-ACETIC ACID, 5-(m-BROMOBENZOYL)-6-METHYL-DTXSID901983495-(3-Bromobenzoyl)-6-methyl-5H-1,3-dioxolo(4,5-f)indole-7-acetic acid5-(3-Bromobenzoyl)-6-methyl-5H-1,3-dioxolo[4,5-f]indole-7-acetic acidRefChem:305238DTXCID70120840DB-263302[5-(3-Bromobenzoyl)-6-methyl-2H,5H-[1,3]dioxolo[4,5-f]indol-7-yl]acetic acid5H-1,3-Dioxolo[4,5-f]indole-7-acetic acid, 5-(3-bromobenzoyl)-6-methyl-

Database identifiers

CAS: 50332-02-0
PubChem CID: 39613
DTXSID: DTXSID90198349
Nikkaji: J83.730J

Properties

Computed structural properties

XLogP: 4.2
Topological polar surface area: 77.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 3
Heavy atoms: 26
Formal charge: 0
Complexity: 572

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