4-[(4-chloro-3,3-dimethyl-2H-indole-1-carbonyl)amino]butanoic acid

C15H19ClN2O3 — CID 122021381

IUPAC4-[(4-chloro-3,3-dimethyl-2H-indole-1-carbonyl)amino]butanoic acid
SMILESCC1(C)CN(C(=O)NCCCC(=O)O)c2cccc(Cl)c21
InChIInChI=1S/C15H19ClN2O3/c1-15(2)9-18(11-6-3-5-10(16)13(11)15)14(21)17-8-4-7-12(19)20/h3,5-6H,4,7-9H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyMSIYTKLQSPMXCV-UHFFFAOYSA-N
MW310.78 g/mol
LogP3.01
Rot. Bonds4

About 4-[(4-chloro-3,3-dimethyl-2H-indole-1-carbonyl)amino]butanoic acid

4-[(4-chloro-3,3-dimethyl-2H-indole-1-carbonyl)amino]butanoic acid (PubChem CID 122021381) has the molecular formula C15H19ClN2O3 and a molecular weight of 310.78 g/mol. Its IUPAC name is 4-[(4-chloro-3,3-dimethyl-2H-indole-1-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(4-chloro-3,3-dimethyl-2H-indole-1-carbonyl)amino]butanoic acid
PubChem CID122021381
Molecular FormulaC15H19ClN2O3
Molecular Weight310.78 g/mol
Exact Mass310.11
IUPAC Name4-[(4-chloro-3,3-dimethyl-2H-indole-1-carbonyl)amino]butanoic acid
SMILESCC1(C)CN(C(=O)NCCCC(=O)O)c2cccc(Cl)c21
InChIInChI=1S/C15H19ClN2O3/c1-15(2)9-18(11-6-3-5-10(16)13(11)15)14(21)17-8-4-7-12(19)20/h3,5-6H,4,7-9H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyMSIYTKLQSPMXCV-UHFFFAOYSA-N
XLogP3.01
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-N-(3-hydroxybutyl)-2-oxoacetamide
CID 111337514
4-chloro-N-(4-hydroxycyclohexyl)-3,3-dimethyl-2H-indole-1-carboxamide
CID 154805737
4-amino-1-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-3-methoxybutan-1-one
CID 120590863
2-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-N-(4-hydroxy-2-methylbutyl)-2-oxoacetamide
CID 111491029
1-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-2-(2-methoxyethylamino)ethanone;hydrochloride
CID 119760143
4-[(8-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid
CID 122021791
2-amino-1-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-4-methylsulfanylbutan-1-one
CID 154747250
4-[2-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylic acid
CID 70980445
4-[(3-methoxy-3-phenylazetidine-1-carbonyl)amino]butanoic acid
CID 122022389
3-[[4-(2,6-dichlorophenyl)piperazine-1-carbonyl]amino]propanoic acid
CID 122017871
4-[(2-chloro-6-methylphenyl)carbamoylamino]butanoic acid
CID 66252746
(4-chloro-3,3-dimethyl-2H-indol-1-yl)-[5-(methoxymethyl)-1,2-oxazol-3-yl]methanone
CID 71995010

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-3,3-dimethyl-2H-indole-1-carbonyl)amino]butanoic acid?
The IUPAC name of 4-[(4-chloro-3,3-dimethyl-2H-indole-1-carbonyl)amino]butanoic acid (CID 122021381) is 4-[(4-chloro-3,3-dimethyl-2H-indole-1-carbonyl)amino]butanoic acid.
What is the SMILES notation for 4-[(4-chloro-3,3-dimethyl-2H-indole-1-carbonyl)amino]butanoic acid?
The canonical SMILES for 4-[(4-chloro-3,3-dimethyl-2H-indole-1-carbonyl)amino]butanoic acid is CC1(C)CN(C(=O)NCCCC(=O)O)c2cccc(Cl)c21.
What is the InChIKey of 4-[(4-chloro-3,3-dimethyl-2H-indole-1-carbonyl)amino]butanoic acid?
The InChIKey is MSIYTKLQSPMXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O3/c1-15(2)9-18(11-6-3-5-10(16)13(11)15)14(21)17-8-4-7-12(19)20/h3,5-6H,4,7-9H2,1-2H3,(H,17,21)(H,19,20).
What are the key properties of 4-[(4-chloro-3,3-dimethyl-2H-indole-1-carbonyl)amino]butanoic acid?
4-[(4-chloro-3,3-dimethyl-2H-indole-1-carbonyl)amino]butanoic acid has a molecular weight of 310.78 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-3,3-dimethyl-2H-indole-1-carbonyl)amino]butanoic acid is sourced from PubChem (CID 122021381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).