3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[(1-methylindole-3-carbonyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide

C32H33ClN4O5S — CID 90085790

IUPAC3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[(1-methylindole-3-carbonyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide
SMILESCc1cc(OCCCc2c(C(=O)NS(=O)(=O)CCNC(=O)c3cn(C)c4ccccc34)[nH]c3ccccc23)cc(C)c1Cl
InChIInChI=1S/C32H33ClN4O5S/c1-20-17-22(18-21(2)29(20)33)42-15-8-11-25-23-9-4-6-12-27(23)35-30(25)32(39)36-43(40,41)16-14-34-31(38)26-19-37(3)28-13-7-5-10-24(26)28/h4-7,9-10,12-13,17-19,35H,8,11,14-16H2,1-3H3,(H,34,38)(H,36,39)
InChIKeyGUKNVQSEBBJHKI-UHFFFAOYSA-N
MW621.16 g/mol
LogP5.43
Rot. Bonds11

About 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[(1-methylindole-3-carbonyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide

3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[(1-methylindole-3-carbonyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide (PubChem CID 90085790) has the molecular formula C32H33ClN4O5S and a molecular weight of 621.16 g/mol. Its IUPAC name is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[(1-methylindole-3-carbonyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[(1-methylindole-3-carbonyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide
PubChem CID90085790
Molecular FormulaC32H33ClN4O5S
Molecular Weight621.16 g/mol
Exact Mass620.19
IUPAC Name3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[(1-methylindole-3-carbonyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide
SMILESCc1cc(OCCCc2c(C(=O)NS(=O)(=O)CCNC(=O)c3cn(C)c4ccccc34)[nH]c3ccccc23)cc(C)c1Cl
InChIInChI=1S/C32H33ClN4O5S/c1-20-17-22(18-21(2)29(20)33)42-15-8-11-25-23-9-4-6-12-27(23)35-30(25)32(39)36-43(40,41)16-14-34-31(38)26-19-37(3)28-13-7-5-10-24(26)28/h4-7,9-10,12-13,17-19,35H,8,11,14-16H2,1-3H3,(H,34,38)(H,36,39)
InChIKeyGUKNVQSEBBJHKI-UHFFFAOYSA-N
XLogP5.43
TPSA122.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.16
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[(1-methylindole-3-carbonyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide?
The IUPAC name of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[(1-methylindole-3-carbonyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide (CID 90085790) is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[(1-methylindole-3-carbonyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[(1-methylindole-3-carbonyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide?
The canonical SMILES for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[(1-methylindole-3-carbonyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide is Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)CCNC(=O)c3cn(C)c4ccccc34)[nH]c3ccccc23)cc(C)c1Cl.
What is the InChIKey of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[(1-methylindole-3-carbonyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide?
The InChIKey is GUKNVQSEBBJHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN4O5S/c1-20-17-22(18-21(2)29(20)33)42-15-8-11-25-23-9-4-6-12-27(23)35-30(25)32(39)36-43(40,41)16-14-34-31(38)26-19-37(3)28-13-7-5-10-24(26)28/h4-7,9-10,12-13,17-19,35H,8,11,14-16H2,1-3H3,(H,34,38)(H,36,39).
What are the key properties of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[(1-methylindole-3-carbonyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide?
3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[(1-methylindole-3-carbonyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide has a molecular weight of 621.16 g/mol, XLogP of 5.43, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[(1-methylindole-3-carbonyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 90085790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).