1-butyl-9H-pyrido[3,4-b]indole-3-carboxylic acid

C16H16N2O2 — CID 21121006

IUPAC1-butyl-9H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESCCCCc1nc(C(=O)O)cc2c1[nH]c1ccccc12
InChIInChI=1S/C16H16N2O2/c1-2-3-7-13-15-11(9-14(17-13)16(19)20)10-6-4-5-8-12(10)18-15/h4-6,8-9,18H,2-3,7H2,1H3,(H,19,20)
InChIKeyRFXPDFBHSXTAKS-UHFFFAOYSA-N
MW268.32 g/mol
LogP3.76
Rot. Bonds4

About 1-butyl-9H-pyrido[3,4-b]indole-3-carboxylic acid

1-butyl-9H-pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 21121006) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 1-butyl-9H-pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name1-butyl-9H-pyrido[3,4-b]indole-3-carboxylic acid
PubChem CID21121006
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name1-butyl-9H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESCCCCc1nc(C(=O)O)cc2c1[nH]c1ccccc12
InChIInChI=1S/C16H16N2O2/c1-2-3-7-13-15-11(9-14(17-13)16(19)20)10-6-4-5-8-12(10)18-15/h4-6,8-9,18H,2-3,7H2,1H3,(H,19,20)
InChIKeyRFXPDFBHSXTAKS-UHFFFAOYSA-N
XLogP3.76
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of 1-butyl-9H-pyrido[3,4-b]indole-3-carboxylic acid (CID 21121006) is 1-butyl-9H-pyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for 1-butyl-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for 1-butyl-9H-pyrido[3,4-b]indole-3-carboxylic acid is CCCCc1nc(C(=O)O)cc2c1[nH]c1ccccc12.
What is the InChIKey of 1-butyl-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is RFXPDFBHSXTAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-2-3-7-13-15-11(9-14(17-13)16(19)20)10-6-4-5-8-12(10)18-15/h4-6,8-9,18H,2-3,7H2,1H3,(H,19,20).
What are the key properties of 1-butyl-9H-pyrido[3,4-b]indole-3-carboxylic acid?
1-butyl-9H-pyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 268.32 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-9H-pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 21121006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).