1-amino-8-bromo-5H-pyrido[4,3-b]indol-2-ium-4-carboxamide

C12H10BrN4O+ — CID 123438607

IUPAC1-amino-8-bromo-5H-pyrido[4,3-b]indol-2-ium-4-carboxamide
SMILESNC(=O)c1c[nH+]c(N)c2c1[nH]c1ccc(Br)cc12
InChIInChI=1S/C12H9BrN4O/c13-5-1-2-8-6(3-5)9-10(17-8)7(12(15)18)4-16-11(9)14/h1-4,17H,(H2,14,16)(H2,15,18)/p+1
InChIKeyHEHPNAZWGAUSPW-UHFFFAOYSA-O
MW306.14 g/mol
LogP1.58
Rot. Bonds1

About 1-amino-8-bromo-5H-pyrido[4,3-b]indol-2-ium-4-carboxamide

1-amino-8-bromo-5H-pyrido[4,3-b]indol-2-ium-4-carboxamide (PubChem CID 123438607) has the molecular formula C12H10BrN4O+ and a molecular weight of 306.14 g/mol. Its IUPAC name is 1-amino-8-bromo-5H-pyrido[4,3-b]indol-2-ium-4-carboxamide.

Molecular Properties

Compound Name1-amino-8-bromo-5H-pyrido[4,3-b]indol-2-ium-4-carboxamide
PubChem CID123438607
Molecular FormulaC12H10BrN4O+
Molecular Weight306.14 g/mol
Exact Mass305.00
IUPAC Name1-amino-8-bromo-5H-pyrido[4,3-b]indol-2-ium-4-carboxamide
SMILESNC(=O)c1c[nH+]c(N)c2c1[nH]c1ccc(Br)cc12
InChIInChI=1S/C12H9BrN4O/c13-5-1-2-8-6(3-5)9-10(17-8)7(12(15)18)4-16-11(9)14/h1-4,17H,(H2,14,16)(H2,15,18)/p+1
InChIKeyHEHPNAZWGAUSPW-UHFFFAOYSA-O
XLogP1.58
TPSA99.04 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.14
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-amino-8-bromo-5H-pyrido[4,3-b]indole-3-carboxamide
CID 68716143
3,4,6-tribromo-9H-carbazol-1-ol
CID 58248320
6-bromo-8-carbamoyl-9H-carbazole-3-carboxylic acid
CID 90375367
17-bromo-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 88867954
1,2-bis(5-bromo-1H-indol-3-yl)ethane-1,2-dione
CID 69439956
7-bromo-9-oxo-10H-acridine-4-carboxylic acid
CID 627079
2-[(6-bromo-1,4-dimethyl-9H-carbazol-3-yl)methylideneamino]guanidine
CID 168592786
7,24-dibromo-3,20-diazanonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1,4(9),5,7,10(36),11,13,15,18,21(26),22,24,27(35),28,30,32-hexadecaene-17,34-dione
CID 89336176
4-carbamoyl-1-chloro-5H-pyrido[4,3-b]indole-8-carboxylic acid
CID 134520741
4-[(3S)-3-aminopyrrolidine-1-carbonyl]-6-bromo-1H-quinolin-2-one
CID 119934390
10-bromo-6-methyl-7H-benzo[c]carbazole
CID 71526861
(6-bromo-1,4-dimethyl-9H-carbazol-3-yl)-(2,4,5-trimethoxyphenyl)methanone
CID 71699101

Frequently Asked Questions

What is the IUPAC name of 1-amino-8-bromo-5H-pyrido[4,3-b]indol-2-ium-4-carboxamide?
The IUPAC name of 1-amino-8-bromo-5H-pyrido[4,3-b]indol-2-ium-4-carboxamide (CID 123438607) is 1-amino-8-bromo-5H-pyrido[4,3-b]indol-2-ium-4-carboxamide.
What is the SMILES notation for 1-amino-8-bromo-5H-pyrido[4,3-b]indol-2-ium-4-carboxamide?
The canonical SMILES for 1-amino-8-bromo-5H-pyrido[4,3-b]indol-2-ium-4-carboxamide is NC(=O)c1c[nH+]c(N)c2c1[nH]c1ccc(Br)cc12.
What is the InChIKey of 1-amino-8-bromo-5H-pyrido[4,3-b]indol-2-ium-4-carboxamide?
The InChIKey is HEHPNAZWGAUSPW-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H9BrN4O/c13-5-1-2-8-6(3-5)9-10(17-8)7(12(15)18)4-16-11(9)14/h1-4,17H,(H2,14,16)(H2,15,18)/p+1.
What are the key properties of 1-amino-8-bromo-5H-pyrido[4,3-b]indol-2-ium-4-carboxamide?
1-amino-8-bromo-5H-pyrido[4,3-b]indol-2-ium-4-carboxamide has a molecular weight of 306.14 g/mol, XLogP of 1.58, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-8-bromo-5H-pyrido[4,3-b]indol-2-ium-4-carboxamide is sourced from PubChem (CID 123438607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).