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

C38H41N3O6S — CID 21254046

IUPAC2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butyl-phenylmethoxycarbonylamino]ethyl]-1H-indole-5-carboxylic acid
SMILESCc1cc(C)cc(-c2[nH]c3ccc(C(=O)O)cc3c2CCN(CCCCc2ccc(NS(C)(=O)=O)cc2)C(=O)OCc2ccccc2)c1
InChIInChI=1S/C38H41N3O6S/c1-26-21-27(2)23-31(22-26)36-33(34-24-30(37(42)43)14-17-35(34)39-36)18-20-41(38(44)47-25-29-10-5-4-6-11-29)19-8-7-9-28-12-15-32(16-13-28)40-48(3,45)46/h4-6,10-17,21-24,39-40H,7-9,18-20,25H2,1-3H3,(H,42,43)
InChIKeySNNOGTYHXPPIFE-UHFFFAOYSA-N
MW667.83 g/mol
LogP7.73
Rot. Bonds14

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

2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butyl-phenylmethoxycarbonylamino]ethyl]-1H-indole-5-carboxylic acid (PubChem CID 21254046) 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]butyl-phenylmethoxycarbonylamino]ethyl]-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butyl-phenylmethoxycarbonylamino]ethyl]-1H-indole-5-carboxylic acid
PubChem CID21254046
Molecular FormulaC38H41N3O6S
Molecular Weight667.83 g/mol
Exact Mass667.27
IUPAC Name2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butyl-phenylmethoxycarbonylamino]ethyl]-1H-indole-5-carboxylic acid
SMILESCc1cc(C)cc(-c2[nH]c3ccc(C(=O)O)cc3c2CCN(CCCCc2ccc(NS(C)(=O)=O)cc2)C(=O)OCc2ccccc2)c1
InChIInChI=1S/C38H41N3O6S/c1-26-21-27(2)23-31(22-26)36-33(34-24-30(37(42)43)14-17-35(34)39-36)18-20-41(38(44)47-25-29-10-5-4-6-11-29)19-8-7-9-28-12-15-32(16-13-28)40-48(3,45)46/h4-6,10-17,21-24,39-40H,7-9,18-20,25H2,1-3H3,(H,42,43)
InChIKeySNNOGTYHXPPIFE-UHFFFAOYSA-N
XLogP7.73
TPSA128.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.83
LogP ≤ 57.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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]butyl-phenylmethoxycarbonylamino]ethyl]-1H-indole-5-carboxylic acid?
The IUPAC name of 2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butyl-phenylmethoxycarbonylamino]ethyl]-1H-indole-5-carboxylic acid (CID 21254046) is 2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butyl-phenylmethoxycarbonylamino]ethyl]-1H-indole-5-carboxylic acid.
What is the SMILES notation for 2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butyl-phenylmethoxycarbonylamino]ethyl]-1H-indole-5-carboxylic acid?
The canonical SMILES for 2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butyl-phenylmethoxycarbonylamino]ethyl]-1H-indole-5-carboxylic acid is Cc1cc(C)cc(-c2[nH]c3ccc(C(=O)O)cc3c2CCN(CCCCc2ccc(NS(C)(=O)=O)cc2)C(=O)OCc2ccccc2)c1.
What is the InChIKey of 2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butyl-phenylmethoxycarbonylamino]ethyl]-1H-indole-5-carboxylic acid?
The InChIKey is SNNOGTYHXPPIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41N3O6S/c1-26-21-27(2)23-31(22-26)36-33(34-24-30(37(42)43)14-17-35(34)39-36)18-20-41(38(44)47-25-29-10-5-4-6-11-29)19-8-7-9-28-12-15-32(16-13-28)40-48(3,45)46/h4-6,10-17,21-24,39-40H,7-9,18-20,25H2,1-3H3,(H,42,43).
What are the key properties of 2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butyl-phenylmethoxycarbonylamino]ethyl]-1H-indole-5-carboxylic acid?
2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butyl-phenylmethoxycarbonylamino]ethyl]-1H-indole-5-carboxylic acid has a molecular weight of 667.83 g/mol, XLogP of 7.73, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butyl-phenylmethoxycarbonylamino]ethyl]-1H-indole-5-carboxylic acid is sourced from PubChem (CID 21254046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).