3-methyl-2-propan-2-yl-9H-pyrido[3,4-b]indol-2-ium-7-carboxylic acid

C16H17N2O2+ — CID 123187302

IUPAC3-methyl-2-propan-2-yl-9H-pyrido[3,4-b]indol-2-ium-7-carboxylic acid
SMILESCc1cc2c(c[n+]1C(C)C)[nH]c1cc(C(=O)O)ccc12
InChIInChI=1S/C16H16N2O2/c1-9(2)18-8-15-13(6-10(18)3)12-5-4-11(16(19)20)7-14(12)17-15/h4-9H,1-3H3,(H,19,20)/p+1
InChIKeyGSPYWURZZHBAHR-UHFFFAOYSA-O
MW269.32 g/mol
LogP3.20
Rot. Bonds2

About 3-methyl-2-propan-2-yl-9H-pyrido[3,4-b]indol-2-ium-7-carboxylic acid

3-methyl-2-propan-2-yl-9H-pyrido[3,4-b]indol-2-ium-7-carboxylic acid (PubChem CID 123187302) has the molecular formula C16H17N2O2+ and a molecular weight of 269.32 g/mol. Its IUPAC name is 3-methyl-2-propan-2-yl-9H-pyrido[3,4-b]indol-2-ium-7-carboxylic acid.

Molecular Properties

Compound Name3-methyl-2-propan-2-yl-9H-pyrido[3,4-b]indol-2-ium-7-carboxylic acid
PubChem CID123187302
Molecular FormulaC16H17N2O2+
Molecular Weight269.32 g/mol
Exact Mass269.13
IUPAC Name3-methyl-2-propan-2-yl-9H-pyrido[3,4-b]indol-2-ium-7-carboxylic acid
SMILESCc1cc2c(c[n+]1C(C)C)[nH]c1cc(C(=O)O)ccc12
InChIInChI=1S/C16H16N2O2/c1-9(2)18-8-15-13(6-10(18)3)12-5-4-11(16(19)20)7-14(12)17-15/h4-9H,1-3H3,(H,19,20)/p+1
InChIKeyGSPYWURZZHBAHR-UHFFFAOYSA-O
XLogP3.20
TPSA56.97 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-oxo-4-propan-2-yl-1H-quinoline-7-carboxylic acid
CID 134357859
3-acetyl-2-methyl-1H-indole-6-carboxylic acid
CID 105470655
3-bromo-2-methyl-5H-pyrido[3,2-b]indole-7-carboxylic acid
CID 138520788
6,7-dimethyl-6,7,8,9-tetrahydro-5H-carbazole-2-carboxylic acid
CID 10332026
7,14-dioxo-5,12-dihydroquinolino[2,3-b]acridine-3-carboxylic acid
CID 18344486
7-carboxy-3-(4-methylphenyl)sulfonyl-2-oxo-1H-quinolin-4-olate
CID 54713776
2,3-dimethoxy-9H-carbazole;terephthalic acid
CID 175513936
3-(2-methylpropanoyl)-2-propyl-1H-indole-6-carboxylic acid
CID 22627341
6,7,8-trimethoxy-9H-carbazole-2-carboxylic acid
CID 110181566
2-[(1R)-1-hydroxyethyl]-3H-benzimidazole-5-carboxylic acid
CID 832002
6,6-dimethyl-5-octyl-5,7,8,9-tetrahydrocarbazole-2-carboxylic acid
CID 19384522
7-fluoro-9-oxo-10H-acridine-2-carboxylic acid
CID 75478956

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-propan-2-yl-9H-pyrido[3,4-b]indol-2-ium-7-carboxylic acid?
The IUPAC name of 3-methyl-2-propan-2-yl-9H-pyrido[3,4-b]indol-2-ium-7-carboxylic acid (CID 123187302) is 3-methyl-2-propan-2-yl-9H-pyrido[3,4-b]indol-2-ium-7-carboxylic acid.
What is the SMILES notation for 3-methyl-2-propan-2-yl-9H-pyrido[3,4-b]indol-2-ium-7-carboxylic acid?
The canonical SMILES for 3-methyl-2-propan-2-yl-9H-pyrido[3,4-b]indol-2-ium-7-carboxylic acid is Cc1cc2c(c[n+]1C(C)C)[nH]c1cc(C(=O)O)ccc12.
What is the InChIKey of 3-methyl-2-propan-2-yl-9H-pyrido[3,4-b]indol-2-ium-7-carboxylic acid?
The InChIKey is GSPYWURZZHBAHR-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H16N2O2/c1-9(2)18-8-15-13(6-10(18)3)12-5-4-11(16(19)20)7-14(12)17-15/h4-9H,1-3H3,(H,19,20)/p+1.
What are the key properties of 3-methyl-2-propan-2-yl-9H-pyrido[3,4-b]indol-2-ium-7-carboxylic acid?
3-methyl-2-propan-2-yl-9H-pyrido[3,4-b]indol-2-ium-7-carboxylic acid has a molecular weight of 269.32 g/mol, XLogP of 3.20, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-propan-2-yl-9H-pyrido[3,4-b]indol-2-ium-7-carboxylic acid is sourced from PubChem (CID 123187302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).