2-(6-bromo-1-oxo-3,4-dihydro-2H-pyrido[3,4-b]indol-9-yl)acetic acid

C13H11BrN2O3 — CID 11659807

IUPAC2-(6-bromo-1-oxo-3,4-dihydro-2H-pyrido[3,4-b]indol-9-yl)acetic acid
SMILESO=C(O)Cn1c2c(c3cc(Br)ccc31)CCNC2=O
InChIInChI=1S/C13H11BrN2O3/c14-7-1-2-10-9(5-7)8-3-4-15-13(19)12(8)16(10)6-11(17)18/h1-2,5H,3-4,6H2,(H,15,19)(H,17,18)
InChIKeyBGMAJDGBENAPRW-UHFFFAOYSA-N
MW323.15 g/mol
LogP1.77
Rot. Bonds2

About 2-(6-bromo-1-oxo-3,4-dihydro-2H-pyrido[3,4-b]indol-9-yl)acetic acid

2-(6-bromo-1-oxo-3,4-dihydro-2H-pyrido[3,4-b]indol-9-yl)acetic acid (PubChem CID 11659807) has the molecular formula C13H11BrN2O3 and a molecular weight of 323.15 g/mol. Its IUPAC name is 2-(6-bromo-1-oxo-3,4-dihydro-2H-pyrido[3,4-b]indol-9-yl)acetic acid.

Molecular Properties

Compound Name2-(6-bromo-1-oxo-3,4-dihydro-2H-pyrido[3,4-b]indol-9-yl)acetic acid
PubChem CID11659807
Molecular FormulaC13H11BrN2O3
Molecular Weight323.15 g/mol
Exact Mass322.00
IUPAC Name2-(6-bromo-1-oxo-3,4-dihydro-2H-pyrido[3,4-b]indol-9-yl)acetic acid
SMILESO=C(O)Cn1c2c(c3cc(Br)ccc31)CCNC2=O
InChIInChI=1S/C13H11BrN2O3/c14-7-1-2-10-9(5-7)8-3-4-15-13(19)12(8)16(10)6-11(17)18/h1-2,5H,3-4,6H2,(H,15,19)(H,17,18)
InChIKeyBGMAJDGBENAPRW-UHFFFAOYSA-N
XLogP1.77
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.15
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

6-bromo-9-(2-hydroxyethyl)-3,4-dihydro-2H-pyrido[3,4-b]indol-1-one
CID 11544068
9-[(4-bromophenyl)methyl]-6-butyl-3,4-dihydro-2H-pyrido[3,4-b]indol-1-one
CID 91603662
9-[3-(dimethylamino)propyl]-1-oxo-3,4-dihydro-2H-pyrido[3,4-b]indole-6-carboxylic acid
CID 68994981
tert-butyl N-[1-[[4-(6-bromo-1-oxo-3,4-dihydro-2H-pyrido[3,4-b]indol-9-yl)phenyl]methyl]cyclopropyl]carbamate
CID 70667502
2-(2-bromo-5,6-dichloro-9-oxoacridin-10-yl)acetic acid
CID 138658101
2-(6-bromo-2,3-dioxo-4H-quinoxalin-1-yl)acetic acid
CID 19808443
9-[3-(butylamino)propyl]-6-chloro-3,4-dihydro-2H-pyrido[3,4-b]indol-1-one
CID 91218501
2-[2-[(4-bromophenyl)methyl]-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetic acid
CID 53373330
6-bromo-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one
CID 905008
9-[2-(dimethylamino)ethyl]-3,4-dihydro-2H-pyrido[3,4-b]indol-1-one
CID 90835395
8-bromo-10-methoxy-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one
CID 10851365
7-bromo-3,4-dihydro-2H-isoquinolin-1-one
CID 25067330

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-1-oxo-3,4-dihydro-2H-pyrido[3,4-b]indol-9-yl)acetic acid?
The IUPAC name of 2-(6-bromo-1-oxo-3,4-dihydro-2H-pyrido[3,4-b]indol-9-yl)acetic acid (CID 11659807) is 2-(6-bromo-1-oxo-3,4-dihydro-2H-pyrido[3,4-b]indol-9-yl)acetic acid.
What is the SMILES notation for 2-(6-bromo-1-oxo-3,4-dihydro-2H-pyrido[3,4-b]indol-9-yl)acetic acid?
The canonical SMILES for 2-(6-bromo-1-oxo-3,4-dihydro-2H-pyrido[3,4-b]indol-9-yl)acetic acid is O=C(O)Cn1c2c(c3cc(Br)ccc31)CCNC2=O.
What is the InChIKey of 2-(6-bromo-1-oxo-3,4-dihydro-2H-pyrido[3,4-b]indol-9-yl)acetic acid?
The InChIKey is BGMAJDGBENAPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O3/c14-7-1-2-10-9(5-7)8-3-4-15-13(19)12(8)16(10)6-11(17)18/h1-2,5H,3-4,6H2,(H,15,19)(H,17,18).
What are the key properties of 2-(6-bromo-1-oxo-3,4-dihydro-2H-pyrido[3,4-b]indol-9-yl)acetic acid?
2-(6-bromo-1-oxo-3,4-dihydro-2H-pyrido[3,4-b]indol-9-yl)acetic acid has a molecular weight of 323.15 g/mol, XLogP of 1.77, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-1-oxo-3,4-dihydro-2H-pyrido[3,4-b]indol-9-yl)acetic acid is sourced from PubChem (CID 11659807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).