5-[1-[[1-[(4-chlorophenyl)methyl]-5-methylindole-7-carbonyl]amino]ethyl]thiophene-2-carboxylic acid

C24H21ClN2O3S — CID 58306395

IUPAC5-[1-[[1-[(4-chlorophenyl)methyl]-5-methylindole-7-carbonyl]amino]ethyl]thiophene-2-carboxylic acid
SMILESCc1cc(C(=O)NC(C)c2ccc(C(=O)O)s2)c2c(ccn2Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C24H21ClN2O3S/c1-14-11-17-9-10-27(13-16-3-5-18(25)6-4-16)22(17)19(12-14)23(28)26-15(2)20-7-8-21(31-20)24(29)30/h3-12,15H,13H2,1-2H3,(H,26,28)(H,29,30)
InChIKeyUZRPTJPDMIRKLD-UHFFFAOYSA-N
MW452.96 g/mol
LogP5.90
Rot. Bonds6

About 5-[1-[[1-[(4-chlorophenyl)methyl]-5-methylindole-7-carbonyl]amino]ethyl]thiophene-2-carboxylic acid

5-[1-[[1-[(4-chlorophenyl)methyl]-5-methylindole-7-carbonyl]amino]ethyl]thiophene-2-carboxylic acid (PubChem CID 58306395) has the molecular formula C24H21ClN2O3S and a molecular weight of 452.96 g/mol. Its IUPAC name is 5-[1-[[1-[(4-chlorophenyl)methyl]-5-methylindole-7-carbonyl]amino]ethyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-[[1-[(4-chlorophenyl)methyl]-5-methylindole-7-carbonyl]amino]ethyl]thiophene-2-carboxylic acid
PubChem CID58306395
Molecular FormulaC24H21ClN2O3S
Molecular Weight452.96 g/mol
Exact Mass452.10
IUPAC Name5-[1-[[1-[(4-chlorophenyl)methyl]-5-methylindole-7-carbonyl]amino]ethyl]thiophene-2-carboxylic acid
SMILESCc1cc(C(=O)NC(C)c2ccc(C(=O)O)s2)c2c(ccn2Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C24H21ClN2O3S/c1-14-11-17-9-10-27(13-16-3-5-18(25)6-4-16)22(17)19(12-14)23(28)26-15(2)20-7-8-21(31-20)24(29)30/h3-12,15H,13H2,1-2H3,(H,26,28)(H,29,30)
InChIKeyUZRPTJPDMIRKLD-UHFFFAOYSA-N
XLogP5.90
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.96
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-chlorophenyl)methyl]-N-[1-[4-(hydroxymethyl)cyclohexyl]ethyl]-5-methylindole-7-carboxamide
CID 143893675
4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-5-methoxyindole-7-carbonyl]amino]ethyl]benzoic acid
CID 58306877
methyl 4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-5-fluoroindole-7-carbonyl]amino]ethyl]benzoate
CID 58306581
4-[(1S)-1-[[5-(3,5-difluorophenyl)-1-[[4-(4-fluorophenyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid
CID 175932813
methyl 4-[1-[[5-chloro-1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]ethyl]cyclohexane-1-carboxylate
CID 58306901
4-[(1S)-1-[[1-[(3,5-dichlorophenyl)methyl]-5-(3,5-difluorophenyl)indole-7-carbonyl]amino]ethyl]benzoic acid
CID 176771428
1-benzyl-N-[1-(5-chlorothiophen-2-yl)ethyl]pyrrole-2-carboxamide
CID 55620017
4-[[[1-[(4-chlorophenyl)methyl]-5-methoxyindole-7-carbonyl]amino]methyl]benzoic acid
CID 58306903
4-[(1S)-1-[[6-[(4-chlorophenyl)methyl]pyrrolo[2,3-g][1,2]benzoxazole-5-carbonyl]amino]ethyl]benzoic acid
CID 176772759
4-[(1S)-1-[[5-(4-fluorophenyl)-1-[(4-pyridin-3-ylphenyl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid
CID 176772858
2-[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]hexanoic acid
CID 70799090
4-[(1S)-1-[[5-(1-methylpyrazol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid
CID 176772051

Frequently Asked Questions

What is the IUPAC name of 5-[1-[[1-[(4-chlorophenyl)methyl]-5-methylindole-7-carbonyl]amino]ethyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[1-[[1-[(4-chlorophenyl)methyl]-5-methylindole-7-carbonyl]amino]ethyl]thiophene-2-carboxylic acid (CID 58306395) is 5-[1-[[1-[(4-chlorophenyl)methyl]-5-methylindole-7-carbonyl]amino]ethyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[1-[[1-[(4-chlorophenyl)methyl]-5-methylindole-7-carbonyl]amino]ethyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[1-[[1-[(4-chlorophenyl)methyl]-5-methylindole-7-carbonyl]amino]ethyl]thiophene-2-carboxylic acid is Cc1cc(C(=O)NC(C)c2ccc(C(=O)O)s2)c2c(ccn2Cc2ccc(Cl)cc2)c1.
What is the InChIKey of 5-[1-[[1-[(4-chlorophenyl)methyl]-5-methylindole-7-carbonyl]amino]ethyl]thiophene-2-carboxylic acid?
The InChIKey is UZRPTJPDMIRKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O3S/c1-14-11-17-9-10-27(13-16-3-5-18(25)6-4-16)22(17)19(12-14)23(28)26-15(2)20-7-8-21(31-20)24(29)30/h3-12,15H,13H2,1-2H3,(H,26,28)(H,29,30).
What are the key properties of 5-[1-[[1-[(4-chlorophenyl)methyl]-5-methylindole-7-carbonyl]amino]ethyl]thiophene-2-carboxylic acid?
5-[1-[[1-[(4-chlorophenyl)methyl]-5-methylindole-7-carbonyl]amino]ethyl]thiophene-2-carboxylic acid has a molecular weight of 452.96 g/mol, XLogP of 5.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[[1-[(4-chlorophenyl)methyl]-5-methylindole-7-carbonyl]amino]ethyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 58306395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).