4-[[3-chloro-5-(cyclopentanecarbonylamino)-2-(propylsulfanylmethyl)indol-1-yl]methyl]benzoic acid

C26H29ClN2O3S — CID 11755105

IUPAC4-[[3-chloro-5-(cyclopentanecarbonylamino)-2-(propylsulfanylmethyl)indol-1-yl]methyl]benzoic acid
SMILESCCCSCc1c(Cl)c2cc(NC(=O)C3CCCC3)ccc2n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C26H29ClN2O3S/c1-2-13-33-16-23-24(27)21-14-20(28-25(30)18-5-3-4-6-18)11-12-22(21)29(23)15-17-7-9-19(10-8-17)26(31)32/h7-12,14,18H,2-6,13,15-16H2,1H3,(H,28,30)(H,31,32)
InChIKeyKGAPUNTUJWYKNH-UHFFFAOYSA-N
MW485.05 g/mol
LogP6.81
Rot. Bonds9

About 4-[[3-chloro-5-(cyclopentanecarbonylamino)-2-(propylsulfanylmethyl)indol-1-yl]methyl]benzoic acid

4-[[3-chloro-5-(cyclopentanecarbonylamino)-2-(propylsulfanylmethyl)indol-1-yl]methyl]benzoic acid (PubChem CID 11755105) has the molecular formula C26H29ClN2O3S and a molecular weight of 485.05 g/mol. Its IUPAC name is 4-[[3-chloro-5-(cyclopentanecarbonylamino)-2-(propylsulfanylmethyl)indol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-chloro-5-(cyclopentanecarbonylamino)-2-(propylsulfanylmethyl)indol-1-yl]methyl]benzoic acid
PubChem CID11755105
Molecular FormulaC26H29ClN2O3S
Molecular Weight485.05 g/mol
Exact Mass484.16
IUPAC Name4-[[3-chloro-5-(cyclopentanecarbonylamino)-2-(propylsulfanylmethyl)indol-1-yl]methyl]benzoic acid
SMILESCCCSCc1c(Cl)c2cc(NC(=O)C3CCCC3)ccc2n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C26H29ClN2O3S/c1-2-13-33-16-23-24(27)21-14-20(28-25(30)18-5-3-4-6-18)11-12-22(21)29(23)15-17-7-9-19(10-8-17)26(31)32/h7-12,14,18H,2-6,13,15-16H2,1H3,(H,28,30)(H,31,32)
InChIKeyKGAPUNTUJWYKNH-UHFFFAOYSA-N
XLogP6.81
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.05
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-chloro-5-(cyclopentyloxycarbonylamino)-2-(naphthalen-2-ylsulfanylmethyl)indol-1-yl]methyl]benzoic acid
CID 10008486
N-[9-ethyl-6-(hydroxymethyl)carbazol-3-yl]cyclohexanecarboxamide
CID 143174417
1-[(4-chlorophenyl)methyl]-N-(9-ethylcarbazol-3-yl)piperidine-3-carboxamide
CID 43926053
1-[(3-chlorophenyl)methyl]-N-(9-ethylcarbazol-3-yl)piperidine-4-carboxamide
CID 45008831
9-benzyl-6-(cyclopentanecarbonylamino)-2-(3,5-dimethyl-1,2-oxazol-4-yl)carbazole-4-carboxamide
CID 90383814
(3S)-1-[(2-chlorophenyl)methyl]-N-(9-ethylcarbazol-3-yl)piperidine-3-carboxamide
CID 38104218
4-[[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoic acid
CID 18907682
2-chloro-5-(cycloheptanecarbonylamino)benzoic acid
CID 62587194
2-chloro-5-(cyclooctanecarbonylamino)benzoic acid
CID 65019289
3-[[3-(cyclohexanecarbonylamino)phenyl]methylsulfanyl]propanoic acid
CID 119240965
1-acetyl-N-(9-ethylcarbazol-3-yl)piperidine-4-carboxamide
CID 17127014
4-[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanylbutanoylamino]benzoic acid
CID 18907754

Frequently Asked Questions

What is the IUPAC name of 4-[[3-chloro-5-(cyclopentanecarbonylamino)-2-(propylsulfanylmethyl)indol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[3-chloro-5-(cyclopentanecarbonylamino)-2-(propylsulfanylmethyl)indol-1-yl]methyl]benzoic acid (CID 11755105) is 4-[[3-chloro-5-(cyclopentanecarbonylamino)-2-(propylsulfanylmethyl)indol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-chloro-5-(cyclopentanecarbonylamino)-2-(propylsulfanylmethyl)indol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[3-chloro-5-(cyclopentanecarbonylamino)-2-(propylsulfanylmethyl)indol-1-yl]methyl]benzoic acid is CCCSCc1c(Cl)c2cc(NC(=O)C3CCCC3)ccc2n1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[3-chloro-5-(cyclopentanecarbonylamino)-2-(propylsulfanylmethyl)indol-1-yl]methyl]benzoic acid?
The InChIKey is KGAPUNTUJWYKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O3S/c1-2-13-33-16-23-24(27)21-14-20(28-25(30)18-5-3-4-6-18)11-12-22(21)29(23)15-17-7-9-19(10-8-17)26(31)32/h7-12,14,18H,2-6,13,15-16H2,1H3,(H,28,30)(H,31,32).
What are the key properties of 4-[[3-chloro-5-(cyclopentanecarbonylamino)-2-(propylsulfanylmethyl)indol-1-yl]methyl]benzoic acid?
4-[[3-chloro-5-(cyclopentanecarbonylamino)-2-(propylsulfanylmethyl)indol-1-yl]methyl]benzoic acid has a molecular weight of 485.05 g/mol, XLogP of 6.81, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-chloro-5-(cyclopentanecarbonylamino)-2-(propylsulfanylmethyl)indol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 11755105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).