N-[4-[4-[2-[2-(3,5-dimethylphenyl)-5-(morpholine-4-carbonyl)-1H-indol-3-yl]ethylamino]butyl]phenyl]methanesulfonamide

C34H42N4O4S — CID 21254068

IUPACN-[4-[4-[2-[2-(3,5-dimethylphenyl)-5-(morpholine-4-carbonyl)-1H-indol-3-yl]ethylamino]butyl]phenyl]methanesulfonamide
SMILESCc1cc(C)cc(-c2[nH]c3ccc(C(=O)N4CCOCC4)cc3c2CCNCCCCc2ccc(NS(C)(=O)=O)cc2)c1
InChIInChI=1S/C34H42N4O4S/c1-24-20-25(2)22-28(21-24)33-30(31-23-27(9-12-32(31)36-33)34(39)38-16-18-42-19-17-38)13-15-35-14-5-4-6-26-7-10-29(11-8-26)37-43(3,40)41/h7-12,20-23,35-37H,4-6,13-19H2,1-3H3
InChIKeyFUNSVWNYPBWHOX-UHFFFAOYSA-N
MW602.80 g/mol
LogP5.45
Rot. Bonds12

About N-[4-[4-[2-[2-(3,5-dimethylphenyl)-5-(morpholine-4-carbonyl)-1H-indol-3-yl]ethylamino]butyl]phenyl]methanesulfonamide

N-[4-[4-[2-[2-(3,5-dimethylphenyl)-5-(morpholine-4-carbonyl)-1H-indol-3-yl]ethylamino]butyl]phenyl]methanesulfonamide (PubChem CID 21254068) has the molecular formula C34H42N4O4S and a molecular weight of 602.80 g/mol. Its IUPAC name is N-[4-[4-[2-[2-(3,5-dimethylphenyl)-5-(morpholine-4-carbonyl)-1H-indol-3-yl]ethylamino]butyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[4-[2-[2-(3,5-dimethylphenyl)-5-(morpholine-4-carbonyl)-1H-indol-3-yl]ethylamino]butyl]phenyl]methanesulfonamide
PubChem CID21254068
Molecular FormulaC34H42N4O4S
Molecular Weight602.80 g/mol
Exact Mass602.29
IUPAC NameN-[4-[4-[2-[2-(3,5-dimethylphenyl)-5-(morpholine-4-carbonyl)-1H-indol-3-yl]ethylamino]butyl]phenyl]methanesulfonamide
SMILESCc1cc(C)cc(-c2[nH]c3ccc(C(=O)N4CCOCC4)cc3c2CCNCCCCc2ccc(NS(C)(=O)=O)cc2)c1
InChIInChI=1S/C34H42N4O4S/c1-24-20-25(2)22-28(21-24)33-30(31-23-27(9-12-32(31)36-33)34(39)38-16-18-42-19-17-38)13-15-35-14-5-4-6-26-7-10-29(11-8-26)37-43(3,40)41/h7-12,20-23,35-37H,4-6,13-19H2,1-3H3
InChIKeyFUNSVWNYPBWHOX-UHFFFAOYSA-N
XLogP5.45
TPSA103.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.80
LogP ≤ 55.45
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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Related Compounds

Unii-4L8EG56vda
CID 24894028
Indolyl quinolinone deriv. 10
CID 5329376
Indolyl quinolinone deriv. 11
CID 5329377
[2-(3,5-dimethylphenyl)-3-[2-(4-pyridin-4-ylbutylamino)-ethyl]-1H-indol-5-yl]morpholin-4-ylmethanone
CID 9936150
2-[2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]-1H-indol-5-yl]-N,N-diethylacetamide
CID 18914248
2-[2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]-1H-indol-5-yl]-N,N-diethyl-2-methylpropanamide
CID 18914263
2-(3,5-Dimethyl-phenyl)-3-{2-[4-(4-methanesulfonylamino-phenyl)-butylamino]-ethyl}-1H-indole-5-carboxylic acid diethylamide
CID 18914272
N-[4-(4-{2-[5-(1,1-Dimethyl-2-oxo-2-pyrrolidin-1-yl-ethyl)-2-(3,5-dimethyl-phenyl)-1H-indol-3-yl]-ethylamino}-butyl)-phenyl]-methanesulfonamide
CID 21254089
2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]-N,N-di(propan-2-yl)-1H-indole-5-carboxamide
CID 44292977
2-(3,5-dimethylphenyl)-N,N-di(propan-2-yl)-3-[2-(4-pyridin-4-ylbutylamino)ethyl]-1H-indole-5-carboxamide
CID 44293148
2-(3,5-Dimethyl-phenyl)-3-[2-(4-pyridin-4-yl-butylamino)-ethyl]-1H-indole-5-carboxylic acid diethylamide
CID 44293591
3-(5-((4-(aminomethyl)piperidin-1-yl)methyl)-1H-indol-2-yl)-2-oxo-1,2-dihydroquinoline-6-carboxamide
CID 44419929

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-[2-(3,5-dimethylphenyl)-5-(morpholine-4-carbonyl)-1H-indol-3-yl]ethylamino]butyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[4-[2-[2-(3,5-dimethylphenyl)-5-(morpholine-4-carbonyl)-1H-indol-3-yl]ethylamino]butyl]phenyl]methanesulfonamide (CID 21254068) is N-[4-[4-[2-[2-(3,5-dimethylphenyl)-5-(morpholine-4-carbonyl)-1H-indol-3-yl]ethylamino]butyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[4-[2-[2-(3,5-dimethylphenyl)-5-(morpholine-4-carbonyl)-1H-indol-3-yl]ethylamino]butyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[4-[2-[2-(3,5-dimethylphenyl)-5-(morpholine-4-carbonyl)-1H-indol-3-yl]ethylamino]butyl]phenyl]methanesulfonamide is Cc1cc(C)cc(-c2[nH]c3ccc(C(=O)N4CCOCC4)cc3c2CCNCCCCc2ccc(NS(C)(=O)=O)cc2)c1.
What is the InChIKey of N-[4-[4-[2-[2-(3,5-dimethylphenyl)-5-(morpholine-4-carbonyl)-1H-indol-3-yl]ethylamino]butyl]phenyl]methanesulfonamide?
The InChIKey is FUNSVWNYPBWHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N4O4S/c1-24-20-25(2)22-28(21-24)33-30(31-23-27(9-12-32(31)36-33)34(39)38-16-18-42-19-17-38)13-15-35-14-5-4-6-26-7-10-29(11-8-26)37-43(3,40)41/h7-12,20-23,35-37H,4-6,13-19H2,1-3H3.
What are the key properties of N-[4-[4-[2-[2-(3,5-dimethylphenyl)-5-(morpholine-4-carbonyl)-1H-indol-3-yl]ethylamino]butyl]phenyl]methanesulfonamide?
N-[4-[4-[2-[2-(3,5-dimethylphenyl)-5-(morpholine-4-carbonyl)-1H-indol-3-yl]ethylamino]butyl]phenyl]methanesulfonamide has a molecular weight of 602.80 g/mol, XLogP of 5.45, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2-[2-(3,5-dimethylphenyl)-5-(morpholine-4-carbonyl)-1H-indol-3-yl]ethylamino]butyl]phenyl]methanesulfonamide is sourced from PubChem (CID 21254068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).