N-[3-(acetamidomethyl)phenyl]sulfonyl-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide

C35H37Cl2N5O5S — CID 127033067

IUPACN-[3-(acetamidomethyl)phenyl]sulfonyl-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide
SMILESCC(=O)NCc1cccc(S(=O)(=O)NC(=O)c2[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc3c2CCCOc2cc(C)c(Cl)c(C)c2)c1
InChIInChI=1S/C35H37Cl2N5O5S/c1-19-15-25(16-20(2)32(19)37)47-14-8-11-27-28-12-13-29(36)31(30-21(3)40-42(6)22(30)4)33(28)39-34(27)35(44)41-48(45,46)26-10-7-9-24(17-26)18-38-23(5)43/h7,9-10,12-13,15-17,39H,8,11,14,18H2,1-6H3,(H,38,43)(H,41,44)
InChIKeyLQKRTTLTEQKXRW-UHFFFAOYSA-N
MW710.68 g/mol
LogP6.88
Rot. Bonds11

About N-[3-(acetamidomethyl)phenyl]sulfonyl-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide

N-[3-(acetamidomethyl)phenyl]sulfonyl-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide (PubChem CID 127033067) has the molecular formula C35H37Cl2N5O5S and a molecular weight of 710.68 g/mol. Its IUPAC name is N-[3-(acetamidomethyl)phenyl]sulfonyl-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(acetamidomethyl)phenyl]sulfonyl-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide
PubChem CID127033067
Molecular FormulaC35H37Cl2N5O5S
Molecular Weight710.68 g/mol
Exact Mass709.19
IUPAC NameN-[3-(acetamidomethyl)phenyl]sulfonyl-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide
SMILESCC(=O)NCc1cccc(S(=O)(=O)NC(=O)c2[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc3c2CCCOc2cc(C)c(Cl)c(C)c2)c1
InChIInChI=1S/C35H37Cl2N5O5S/c1-19-15-25(16-20(2)32(19)37)47-14-8-11-27-28-12-13-29(36)31(30-21(3)40-42(6)22(30)4)33(28)39-34(27)35(44)41-48(45,46)26-10-7-9-24(17-26)18-38-23(5)43/h7,9-10,12-13,15-17,39H,8,11,14,18H2,1-6H3,(H,38,43)(H,41,44)
InChIKeyLQKRTTLTEQKXRW-UHFFFAOYSA-N
XLogP6.88
TPSA135.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.68
LogP ≤ 56.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[3-(acetamidomethyl)phenyl]sulfonyl-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 118704913
CID 118704913
CID 90083030
CID 90083030
CID 118394714
CID 118394714
CID 118394779
CID 118394779
CID 127031890
CID 127031890
CID 127032748
CID 127032748
CID 73386712
CID 73386712
CID 90080177
CID 90080177
CID 90082750
CID 90082750
CID 90082811
CID 90082811
CID 90082856
CID 90082856
CID 90082885
CID 90082885

Frequently Asked Questions

What is the IUPAC name of N-[3-(acetamidomethyl)phenyl]sulfonyl-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide?
The IUPAC name of N-[3-(acetamidomethyl)phenyl]sulfonyl-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide (CID 127033067) is N-[3-(acetamidomethyl)phenyl]sulfonyl-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide.
What is the SMILES notation for N-[3-(acetamidomethyl)phenyl]sulfonyl-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide?
The canonical SMILES for N-[3-(acetamidomethyl)phenyl]sulfonyl-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide is CC(=O)NCc1cccc(S(=O)(=O)NC(=O)c2[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc3c2CCCOc2cc(C)c(Cl)c(C)c2)c1.
What is the InChIKey of N-[3-(acetamidomethyl)phenyl]sulfonyl-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide?
The InChIKey is LQKRTTLTEQKXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37Cl2N5O5S/c1-19-15-25(16-20(2)32(19)37)47-14-8-11-27-28-12-13-29(36)31(30-21(3)40-42(6)22(30)4)33(28)39-34(27)35(44)41-48(45,46)26-10-7-9-24(17-26)18-38-23(5)43/h7,9-10,12-13,15-17,39H,8,11,14,18H2,1-6H3,(H,38,43)(H,41,44).
What are the key properties of N-[3-(acetamidomethyl)phenyl]sulfonyl-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide?
N-[3-(acetamidomethyl)phenyl]sulfonyl-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide has a molecular weight of 710.68 g/mol, XLogP of 6.88, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(acetamidomethyl)phenyl]sulfonyl-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide is sourced from PubChem (CID 127033067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).