4-[(1-butyl-3-methylindole-2-carbonyl)amino]butanoic acid

C18H24N2O3 — CID 110497307

IUPAC4-[(1-butyl-3-methylindole-2-carbonyl)amino]butanoic acid
SMILESCCCCn1c(C(=O)NCCCC(=O)O)c(C)c2ccccc21
InChIInChI=1S/C18H24N2O3/c1-3-4-12-20-15-9-6-5-8-14(15)13(2)17(20)18(23)19-11-7-10-16(21)22/h5-6,8-9H,3-4,7,10-12H2,1-2H3,(H,19,23)(H,21,22)
InChIKeyQDJSMDOSLRBDSI-UHFFFAOYSA-N
MW316.40 g/mol
LogP3.34
Rot. Bonds8

About 4-[(1-butyl-3-methylindole-2-carbonyl)amino]butanoic acid

4-[(1-butyl-3-methylindole-2-carbonyl)amino]butanoic acid (PubChem CID 110497307) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is 4-[(1-butyl-3-methylindole-2-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(1-butyl-3-methylindole-2-carbonyl)amino]butanoic acid
PubChem CID110497307
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name4-[(1-butyl-3-methylindole-2-carbonyl)amino]butanoic acid
SMILESCCCCn1c(C(=O)NCCCC(=O)O)c(C)c2ccccc21
InChIInChI=1S/C18H24N2O3/c1-3-4-12-20-15-9-6-5-8-14(15)13(2)17(20)18(23)19-11-7-10-16(21)22/h5-6,8-9H,3-4,7,10-12H2,1-2H3,(H,19,23)(H,21,22)
InChIKeyQDJSMDOSLRBDSI-UHFFFAOYSA-N
XLogP3.34
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-N-[4-(diethylamino)butyl]-3-methylindole-2-carboxamide
CID 110497326
1-butyl-3-methyl-N-(2-morpholin-4-ylethyl)indole-2-carboxamide
CID 110497283
1-butyl-N-[2-(4-methoxyphenyl)ethyl]-3-methylindole-2-carboxamide
CID 110497281
2-[(1-butyl-3-methylindole-2-carbonyl)-methylamino]acetic acid
CID 110498687
1-butyl-N-(2,6-dichlorophenyl)-3-methylindole-2-carboxamide
CID 110501258
1-butyl-3-methyl-N-pyridin-4-ylindole-2-carboxamide
CID 110501411
1-butyl-N-(4-tert-butylphenyl)-3-methylindole-2-carboxamide
CID 110501283
1-butyl-N,N-bis(2-methoxyethyl)-3-methylindole-2-carboxamide
CID 110498665
N-benzyl-1-ethyl-3-methylindole-2-carboxamide
CID 110497374
1-butyl-3-methyl-N-(4-methyl-2-pyridinyl)indole-2-carboxamide
CID 110501362
1-butyl-N-(6-chloro-2-pyridinyl)-3-methylindole-2-carboxamide
CID 110501404
ethyl 4-[(1-butyl-3-methylindole-2-carbonyl)amino]benzoate
CID 110501209

Frequently Asked Questions

What is the IUPAC name of 4-[(1-butyl-3-methylindole-2-carbonyl)amino]butanoic acid?
The IUPAC name of 4-[(1-butyl-3-methylindole-2-carbonyl)amino]butanoic acid (CID 110497307) is 4-[(1-butyl-3-methylindole-2-carbonyl)amino]butanoic acid.
What is the SMILES notation for 4-[(1-butyl-3-methylindole-2-carbonyl)amino]butanoic acid?
The canonical SMILES for 4-[(1-butyl-3-methylindole-2-carbonyl)amino]butanoic acid is CCCCn1c(C(=O)NCCCC(=O)O)c(C)c2ccccc21.
What is the InChIKey of 4-[(1-butyl-3-methylindole-2-carbonyl)amino]butanoic acid?
The InChIKey is QDJSMDOSLRBDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-3-4-12-20-15-9-6-5-8-14(15)13(2)17(20)18(23)19-11-7-10-16(21)22/h5-6,8-9H,3-4,7,10-12H2,1-2H3,(H,19,23)(H,21,22).
What are the key properties of 4-[(1-butyl-3-methylindole-2-carbonyl)amino]butanoic acid?
4-[(1-butyl-3-methylindole-2-carbonyl)amino]butanoic acid has a molecular weight of 316.40 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-butyl-3-methylindole-2-carbonyl)amino]butanoic acid is sourced from PubChem (CID 110497307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).