2-(3,5-dimethylphenyl)-3-[2-[[4-[4-(methanesulfonamido)phenyl]-2-phenylmethoxycarbonylbutyl]amino]ethyl]-1H-indole-5-carboxylic acid

C38H41N3O6S — CID 67613254

IUPAC2-(3,5-dimethylphenyl)-3-[2-[[4-[4-(methanesulfonamido)phenyl]-2-phenylmethoxycarbonylbutyl]amino]ethyl]-1H-indole-5-carboxylic acid
SMILESCc1cc(C)cc(-c2[nH]c3ccc(C(=O)O)cc3c2CCNCC(CCc2ccc(NS(C)(=O)=O)cc2)C(=O)OCc2ccccc2)c1
InChIInChI=1S/C38H41N3O6S/c1-25-19-26(2)21-31(20-25)36-33(34-22-29(37(42)43)13-16-35(34)40-36)17-18-39-23-30(38(44)47-24-28-7-5-4-6-8-28)12-9-27-10-14-32(15-11-27)41-48(3,45)46/h4-8,10-11,13-16,19-22,30,39-41H,9,12,17-18,23-24H2,1-3H3,(H,42,43)
InChIKeySVNNPSCWYCRGMA-UHFFFAOYSA-N
MW667.83 g/mol
LogP6.65
Rot. Bonds15

About 2-(3,5-dimethylphenyl)-3-[2-[[4-[4-(methanesulfonamido)phenyl]-2-phenylmethoxycarbonylbutyl]amino]ethyl]-1H-indole-5-carboxylic acid

2-(3,5-dimethylphenyl)-3-[2-[[4-[4-(methanesulfonamido)phenyl]-2-phenylmethoxycarbonylbutyl]amino]ethyl]-1H-indole-5-carboxylic acid (PubChem CID 67613254) has the molecular formula C38H41N3O6S and a molecular weight of 667.83 g/mol. Its IUPAC name is 2-(3,5-dimethylphenyl)-3-[2-[[4-[4-(methanesulfonamido)phenyl]-2-phenylmethoxycarbonylbutyl]amino]ethyl]-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name2-(3,5-dimethylphenyl)-3-[2-[[4-[4-(methanesulfonamido)phenyl]-2-phenylmethoxycarbonylbutyl]amino]ethyl]-1H-indole-5-carboxylic acid
PubChem CID67613254
Molecular FormulaC38H41N3O6S
Molecular Weight667.83 g/mol
Exact Mass667.27
IUPAC Name2-(3,5-dimethylphenyl)-3-[2-[[4-[4-(methanesulfonamido)phenyl]-2-phenylmethoxycarbonylbutyl]amino]ethyl]-1H-indole-5-carboxylic acid
SMILESCc1cc(C)cc(-c2[nH]c3ccc(C(=O)O)cc3c2CCNCC(CCc2ccc(NS(C)(=O)=O)cc2)C(=O)OCc2ccccc2)c1
InChIInChI=1S/C38H41N3O6S/c1-25-19-26(2)21-31(20-25)36-33(34-22-29(37(42)43)13-16-35(34)40-36)17-18-39-23-30(38(44)47-24-28-7-5-4-6-8-28)12-9-27-10-14-32(15-11-27)41-48(3,45)46/h4-8,10-11,13-16,19-22,30,39-41H,9,12,17-18,23-24H2,1-3H3,(H,42,43)
InChIKeySVNNPSCWYCRGMA-UHFFFAOYSA-N
XLogP6.65
TPSA137.59 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.83
LogP ≤ 56.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenyl)-3-[2-[[4-[4-(methanesulfonamido)phenyl]-2-phenylmethoxycarbonylbutyl]amino]ethyl]-1H-indole-5-carboxylic acid?
The IUPAC name of 2-(3,5-dimethylphenyl)-3-[2-[[4-[4-(methanesulfonamido)phenyl]-2-phenylmethoxycarbonylbutyl]amino]ethyl]-1H-indole-5-carboxylic acid (CID 67613254) is 2-(3,5-dimethylphenyl)-3-[2-[[4-[4-(methanesulfonamido)phenyl]-2-phenylmethoxycarbonylbutyl]amino]ethyl]-1H-indole-5-carboxylic acid.
What is the SMILES notation for 2-(3,5-dimethylphenyl)-3-[2-[[4-[4-(methanesulfonamido)phenyl]-2-phenylmethoxycarbonylbutyl]amino]ethyl]-1H-indole-5-carboxylic acid?
The canonical SMILES for 2-(3,5-dimethylphenyl)-3-[2-[[4-[4-(methanesulfonamido)phenyl]-2-phenylmethoxycarbonylbutyl]amino]ethyl]-1H-indole-5-carboxylic acid is Cc1cc(C)cc(-c2[nH]c3ccc(C(=O)O)cc3c2CCNCC(CCc2ccc(NS(C)(=O)=O)cc2)C(=O)OCc2ccccc2)c1.
What is the InChIKey of 2-(3,5-dimethylphenyl)-3-[2-[[4-[4-(methanesulfonamido)phenyl]-2-phenylmethoxycarbonylbutyl]amino]ethyl]-1H-indole-5-carboxylic acid?
The InChIKey is SVNNPSCWYCRGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41N3O6S/c1-25-19-26(2)21-31(20-25)36-33(34-22-29(37(42)43)13-16-35(34)40-36)17-18-39-23-30(38(44)47-24-28-7-5-4-6-8-28)12-9-27-10-14-32(15-11-27)41-48(3,45)46/h4-8,10-11,13-16,19-22,30,39-41H,9,12,17-18,23-24H2,1-3H3,(H,42,43).
What are the key properties of 2-(3,5-dimethylphenyl)-3-[2-[[4-[4-(methanesulfonamido)phenyl]-2-phenylmethoxycarbonylbutyl]amino]ethyl]-1H-indole-5-carboxylic acid?
2-(3,5-dimethylphenyl)-3-[2-[[4-[4-(methanesulfonamido)phenyl]-2-phenylmethoxycarbonylbutyl]amino]ethyl]-1H-indole-5-carboxylic acid has a molecular weight of 667.83 g/mol, XLogP of 6.65, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylphenyl)-3-[2-[[4-[4-(methanesulfonamido)phenyl]-2-phenylmethoxycarbonylbutyl]amino]ethyl]-1H-indole-5-carboxylic acid is sourced from PubChem (CID 67613254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).