2-(3,5-dimethylphenyl)-N,N-diethyl-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]-1H-indole-5-carboxamide

C34H44N4O3S — CID 18914272

IUPAC2-(3,5-dimethylphenyl)-N,N-diethyl-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]-1H-indole-5-carboxamide
SMILESCCN(CC)C(=O)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3ccc(NS(C)(=O)=O)cc3)c2c1
InChIInChI=1S/C34H44N4O3S/c1-6-38(7-2)34(39)27-13-16-32-31(23-27)30(33(36-32)28-21-24(3)20-25(4)22-28)17-19-35-18-9-8-10-26-11-14-29(15-12-26)37-42(5,40)41/h11-16,20-23,35-37H,6-10,17-19H2,1-5H3
InChIKeyLWIDTHAGRJJGCM-UHFFFAOYSA-N
MW588.82 g/mol
LogP6.46
Rot. Bonds14

About 2-(3,5-dimethylphenyl)-N,N-diethyl-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]-1H-indole-5-carboxamide

2-(3,5-dimethylphenyl)-N,N-diethyl-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]-1H-indole-5-carboxamide (PubChem CID 18914272) has the molecular formula C34H44N4O3S and a molecular weight of 588.82 g/mol. Its IUPAC name is 2-(3,5-dimethylphenyl)-N,N-diethyl-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]-1H-indole-5-carboxamide.

Molecular Properties

Compound Name2-(3,5-dimethylphenyl)-N,N-diethyl-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]-1H-indole-5-carboxamide
PubChem CID18914272
Molecular FormulaC34H44N4O3S
Molecular Weight588.82 g/mol
Exact Mass588.31
IUPAC Name2-(3,5-dimethylphenyl)-N,N-diethyl-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]-1H-indole-5-carboxamide
SMILESCCN(CC)C(=O)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3ccc(NS(C)(=O)=O)cc3)c2c1
InChIInChI=1S/C34H44N4O3S/c1-6-38(7-2)34(39)27-13-16-32-31(23-27)30(33(36-32)28-21-24(3)20-25(4)22-28)17-19-35-18-9-8-10-26-11-14-29(15-12-26)37-42(5,40)41/h11-16,20-23,35-37H,6-10,17-19H2,1-5H3
InChIKeyLWIDTHAGRJJGCM-UHFFFAOYSA-N
XLogP6.46
TPSA94.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.82
LogP ≤ 56.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Indolyl quinolinone deriv. 10
CID 5329376
Indolyl quinolinone deriv. 11
CID 5329377
Indolyl quinolinone deriv. 12
CID 5329378
Indolyl quinolinone deriv. 13
CID 5329379

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenyl)-N,N-diethyl-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]-1H-indole-5-carboxamide?
The IUPAC name of 2-(3,5-dimethylphenyl)-N,N-diethyl-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]-1H-indole-5-carboxamide (CID 18914272) is 2-(3,5-dimethylphenyl)-N,N-diethyl-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]-1H-indole-5-carboxamide.
What is the SMILES notation for 2-(3,5-dimethylphenyl)-N,N-diethyl-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]-1H-indole-5-carboxamide?
The canonical SMILES for 2-(3,5-dimethylphenyl)-N,N-diethyl-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]-1H-indole-5-carboxamide is CCN(CC)C(=O)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3ccc(NS(C)(=O)=O)cc3)c2c1.
What is the InChIKey of 2-(3,5-dimethylphenyl)-N,N-diethyl-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]-1H-indole-5-carboxamide?
The InChIKey is LWIDTHAGRJJGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N4O3S/c1-6-38(7-2)34(39)27-13-16-32-31(23-27)30(33(36-32)28-21-24(3)20-25(4)22-28)17-19-35-18-9-8-10-26-11-14-29(15-12-26)37-42(5,40)41/h11-16,20-23,35-37H,6-10,17-19H2,1-5H3.
What are the key properties of 2-(3,5-dimethylphenyl)-N,N-diethyl-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]-1H-indole-5-carboxamide?
2-(3,5-dimethylphenyl)-N,N-diethyl-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]-1H-indole-5-carboxamide has a molecular weight of 588.82 g/mol, XLogP of 6.46, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylphenyl)-N,N-diethyl-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]-1H-indole-5-carboxamide is sourced from PubChem (CID 18914272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).