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

C33H33ClN4O5S — CID 90083847

IUPAC3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[(1-phenylpyrrole-2-carbonyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide
SMILESCc1cc(OCCCc2c(C(=O)NS(=O)(=O)CCNC(=O)c3cccn3-c3ccccc3)[nH]c3ccccc23)cc(C)c1Cl
InChIInChI=1S/C33H33ClN4O5S/c1-22-20-25(21-23(2)30(22)34)43-18-9-13-27-26-12-6-7-14-28(26)36-31(27)33(40)37-44(41,42)19-16-35-32(39)29-15-8-17-38(29)24-10-4-3-5-11-24/h3-8,10-12,14-15,17,20-21,36H,9,13,16,18-19H2,1-2H3,(H,35,39)(H,37,40)
InChIKeyPTEYBPSGJZVDCD-UHFFFAOYSA-N
MW633.17 g/mol
LogP5.73
Rot. Bonds12

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

3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[(1-phenylpyrrole-2-carbonyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide (PubChem CID 90083847) has the molecular formula C33H33ClN4O5S and a molecular weight of 633.17 g/mol. Its IUPAC name is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[(1-phenylpyrrole-2-carbonyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[(1-phenylpyrrole-2-carbonyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide
PubChem CID90083847
Molecular FormulaC33H33ClN4O5S
Molecular Weight633.17 g/mol
Exact Mass632.19
IUPAC Name3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[(1-phenylpyrrole-2-carbonyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide
SMILESCc1cc(OCCCc2c(C(=O)NS(=O)(=O)CCNC(=O)c3cccn3-c3ccccc3)[nH]c3ccccc23)cc(C)c1Cl
InChIInChI=1S/C33H33ClN4O5S/c1-22-20-25(21-23(2)30(22)34)43-18-9-13-27-26-12-6-7-14-28(26)36-31(27)33(40)37-44(41,42)19-16-35-32(39)29-15-8-17-38(29)24-10-4-3-5-11-24/h3-8,10-12,14-15,17,20-21,36H,9,13,16,18-19H2,1-2H3,(H,35,39)(H,37,40)
InChIKeyPTEYBPSGJZVDCD-UHFFFAOYSA-N
XLogP5.73
TPSA122.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.17
LogP ≤ 55.73
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-phenylpyrrole-2-carbonyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide?
The IUPAC name of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[(1-phenylpyrrole-2-carbonyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide (CID 90083847) is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[(1-phenylpyrrole-2-carbonyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[(1-phenylpyrrole-2-carbonyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide?
The canonical SMILES for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[(1-phenylpyrrole-2-carbonyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide is Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)CCNC(=O)c3cccn3-c3ccccc3)[nH]c3ccccc23)cc(C)c1Cl.
What is the InChIKey of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[(1-phenylpyrrole-2-carbonyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide?
The InChIKey is PTEYBPSGJZVDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClN4O5S/c1-22-20-25(21-23(2)30(22)34)43-18-9-13-27-26-12-6-7-14-28(26)36-31(27)33(40)37-44(41,42)19-16-35-32(39)29-15-8-17-38(29)24-10-4-3-5-11-24/h3-8,10-12,14-15,17,20-21,36H,9,13,16,18-19H2,1-2H3,(H,35,39)(H,37,40).
What are the key properties of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[(1-phenylpyrrole-2-carbonyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide?
3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[(1-phenylpyrrole-2-carbonyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide has a molecular weight of 633.17 g/mol, XLogP of 5.73, 12 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-phenylpyrrole-2-carbonyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 90083847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).