1-[3-(methylamino)-3-oxopropyl]indole-5-carboxylic acid

C13H14N2O3 — CID 63749471

IUPAC1-[3-(methylamino)-3-oxopropyl]indole-5-carboxylic acid
SMILESCNC(=O)CCn1ccc2cc(C(=O)O)ccc21
InChIInChI=1S/C13H14N2O3/c1-14-12(16)5-7-15-6-4-9-8-10(13(17)18)2-3-11(9)15/h2-4,6,8H,5,7H2,1H3,(H,14,16)(H,17,18)
InChIKeyAWVMXXKDXMIYTK-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.48
Rot. Bonds4

About 1-[3-(methylamino)-3-oxopropyl]indole-5-carboxylic acid

1-[3-(methylamino)-3-oxopropyl]indole-5-carboxylic acid (PubChem CID 63749471) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 1-[3-(methylamino)-3-oxopropyl]indole-5-carboxylic acid.

Molecular Properties

Compound Name1-[3-(methylamino)-3-oxopropyl]indole-5-carboxylic acid
PubChem CID63749471
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name1-[3-(methylamino)-3-oxopropyl]indole-5-carboxylic acid
SMILESCNC(=O)CCn1ccc2cc(C(=O)O)ccc21
InChIInChI=1S/C13H14N2O3/c1-14-12(16)5-7-15-6-4-9-8-10(13(17)18)2-3-11(9)15/h2-4,6,8H,5,7H2,1H3,(H,14,16)(H,17,18)
InChIKeyAWVMXXKDXMIYTK-UHFFFAOYSA-N
XLogP1.48
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

CID 175926008
CID 175926008
1-(2-ethylsulfonylethyl)indole-5-carboxylic acid
CID 55230604
1-(2-oxopropyl)indole-5-carboxylic acid
CID 90317816
1-(3-ethylsulfanylpropyl)indole-5-carboxylic acid
CID 113473794
1-(5-cyano-5-methylhexyl)indole-5-carboxylic acid
CID 106713021
1-(2-thiophen-2-ylethyl)indole-5-carboxylic acid
CID 63775889
1-[(4-methoxyphenyl)methyl]indole-5-carboxylic acid
CID 63748947
1-[2-(cyclopentylamino)-2-oxoethyl]indole-5-carboxylic acid
CID 63748060
N-hydroxy-3-[5-(3,4,5-trimethoxybenzoyl)indol-1-yl]propanamide
CID 137432029
1-[(4-chlorophenyl)methyl]indole-5-carboxylic acid
CID 63748052
N-methyl-4-(5-propoxyindol-1-yl)butanamide
CID 116625559
5-bromo-1-[3-(methylamino)-3-oxopropyl]pyrrole-3-carboxylic acid
CID 79114055

Frequently Asked Questions

What is the IUPAC name of 1-[3-(methylamino)-3-oxopropyl]indole-5-carboxylic acid?
The IUPAC name of 1-[3-(methylamino)-3-oxopropyl]indole-5-carboxylic acid (CID 63749471) is 1-[3-(methylamino)-3-oxopropyl]indole-5-carboxylic acid.
What is the SMILES notation for 1-[3-(methylamino)-3-oxopropyl]indole-5-carboxylic acid?
The canonical SMILES for 1-[3-(methylamino)-3-oxopropyl]indole-5-carboxylic acid is CNC(=O)CCn1ccc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-[3-(methylamino)-3-oxopropyl]indole-5-carboxylic acid?
The InChIKey is AWVMXXKDXMIYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-14-12(16)5-7-15-6-4-9-8-10(13(17)18)2-3-11(9)15/h2-4,6,8H,5,7H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 1-[3-(methylamino)-3-oxopropyl]indole-5-carboxylic acid?
1-[3-(methylamino)-3-oxopropyl]indole-5-carboxylic acid has a molecular weight of 246.27 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methylamino)-3-oxopropyl]indole-5-carboxylic acid is sourced from PubChem (CID 63749471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).