N-[(1-acetylpiperidin-4-yl)methylsulfonyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide;benzyl 4-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carbonyl]sulfamoylmethyl]piperidine-1-carboxylate;3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-N-[2-[(1-methylpyrrole-2-carbonyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide

C96H110Cl4N12O17S3 — CID 157227777

IUPACN-[(1-acetylpiperidin-4-yl)methylsulfonyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide;benzyl 4-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carbonyl]sulfamoylmethyl]piperidine-1-carboxylate;3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-N-[2-[(1-methylpyrrole-2-carbonyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide
SMILESCC(=O)N1CCC(CS(=O)(=O)NC(=O)c2[nH]c3ccccc3c2CCCOc2cc(C)c(Cl)c(C)c2)CC1.Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)CC3CCN(C(=O)OCc4ccccc4)CC3)[nH]c3cc(Cl)ccc23)cc(C)c1Cl.Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)CCNC(=O)c3cccn3C)[nH]c3c(-c4c(CO)nn(C)c4C)cccc23)cc(C)c1Cl
InChIInChI=1S/C34H37Cl2N3O6S.C34H39ClN6O6S.C28H34ClN3O5S/c1-22-17-27(18-23(2)31(22)36)44-16-6-9-29-28-11-10-26(35)19-30(28)37-32(29)33(40)38-46(42,43)21-25-12-14-39(15-13-25)34(41)45-20-24-7-4-3-5-8-24;1-20-17-23(18-21(2)30(20)35)47-15-8-11-25-24-9-6-10-26(29-22(3)41(5)38-27(29)19-42)31(24)37-32(25)34(44)39-48(45,46)16-13-36-33(43)28-12-7-14-40(28)4;1-18-15-22(16-19(2)26(18)29)37-14-6-8-24-23-7-4-5-9-25(23)30-27(24)28(34)31-38(35,36)17-21-10-12-32(13-11-21)20(3)33/h3-5,7-8,10-11,17-19,25,37H,6,9,12-16,20-21H2,1-2H3,(H,38,40);6-7,9-10,12,14,17-18,37,42H,8,11,13,15-16,19H2,1-5H3,(H,36,43)(H,39,44);4-5,7,9,15-16,21,30H,6,8,10-14,17H2,1-3H3,(H,31,34)
InChIKeyATSXXLSGJFMDND-UHFFFAOYSA-N
MW1942.02 g/mol
LogP16.46
Rot. Bonds33

About N-[(1-acetylpiperidin-4-yl)methylsulfonyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide;benzyl 4-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carbonyl]sulfamoylmethyl]piperidine-1-carboxylate;3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-N-[2-[(1-methylpyrrole-2-carbonyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide

N-[(1-acetylpiperidin-4-yl)methylsulfonyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide;benzyl 4-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carbonyl]sulfamoylmethyl]piperidine-1-carboxylate;3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-N-[2-[(1-methylpyrrole-2-carbonyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide (PubChem CID 157227777) has the molecular formula C96H110Cl4N12O17S3 and a molecular weight of 1942.02 g/mol. Its IUPAC name is N-[(1-acetylpiperidin-4-yl)methylsulfonyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide;benzyl 4-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carbonyl]sulfamoylmethyl]piperidine-1-carboxylate;3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-N-[2-[(1-methylpyrrole-2-carbonyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(1-acetylpiperidin-4-yl)methylsulfonyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide;benzyl 4-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carbonyl]sulfamoylmethyl]piperidine-1-carboxylate;3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-N-[2-[(1-methylpyrrole-2-carbonyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide
PubChem CID157227777
Molecular FormulaC96H110Cl4N12O17S3
Molecular Weight1942.02 g/mol
Exact Mass1938.60
IUPAC NameN-[(1-acetylpiperidin-4-yl)methylsulfonyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide;benzyl 4-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carbonyl]sulfamoylmethyl]piperidine-1-carboxylate;3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-N-[2-[(1-methylpyrrole-2-carbonyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide
SMILESCC(=O)N1CCC(CS(=O)(=O)NC(=O)c2[nH]c3ccccc3c2CCCOc2cc(C)c(Cl)c(C)c2)CC1.Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)CC3CCN(C(=O)OCc4ccccc4)CC3)[nH]c3cc(Cl)ccc23)cc(C)c1Cl.Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)CCNC(=O)c3cccn3C)[nH]c3c(-c4c(CO)nn(C)c4C)cccc23)cc(C)c1Cl
InChIInChI=1S/C34H37Cl2N3O6S.C34H39ClN6O6S.C28H34ClN3O5S/c1-22-17-27(18-23(2)31(22)36)44-16-6-9-29-28-11-10-26(35)19-30(28)37-32(29)33(40)38-46(42,43)21-25-12-14-39(15-13-25)34(41)45-20-24-7-4-3-5-8-24;1-20-17-23(18-21(2)30(20)35)47-15-8-11-25-24-9-6-10-26(29-22(3)41(5)38-27(29)19-42)31(24)37-32(25)34(44)39-48(45,46)16-13-36-33(43)28-12-7-14-40(28)4;1-18-15-22(16-19(2)26(18)29)37-14-6-8-24-23-7-4-5-9-25(23)30-27(24)28(34)31-38(35,36)17-21-10-12-32(13-11-21)20(3)33/h3-5,7-8,10-11,17-19,25,37H,6,9,12-16,20-21H2,1-2H3,(H,38,40);6-7,9-10,12,14,17-18,37,42H,8,11,13,15-16,19H2,1-5H3,(H,36,43)(H,39,44);4-5,7,9,15-16,21,30H,6,8,10-14,17H2,1-3H3,(H,31,34)
InChIKeyATSXXLSGJFMDND-UHFFFAOYSA-N
XLogP16.46
TPSA386.71 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds33
Heavy Atoms132
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001942.02
LogP ≤ 516.46
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze N-[(1-acetylpiperidin-4-yl)methylsulfonyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide;benzyl 4-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carbonyl]sulfamoylmethyl]piperidine-1-carboxylate;3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-N-[2-[(1-methylpyrrole-2-carbonyl)amino]ethylsulfonyl]-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

Frequently Asked Questions

What is the IUPAC name of N-[(1-acetylpiperidin-4-yl)methylsulfonyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide;benzyl 4-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carbonyl]sulfamoylmethyl]piperidine-1-carboxylate;3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-N-[2-[(1-methylpyrrole-2-carbonyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide?
The IUPAC name of N-[(1-acetylpiperidin-4-yl)methylsulfonyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide;benzyl 4-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carbonyl]sulfamoylmethyl]piperidine-1-carboxylate;3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-N-[2-[(1-methylpyrrole-2-carbonyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide (CID 157227777) is N-[(1-acetylpiperidin-4-yl)methylsulfonyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide;benzyl 4-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carbonyl]sulfamoylmethyl]piperidine-1-carboxylate;3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-N-[2-[(1-methylpyrrole-2-carbonyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(1-acetylpiperidin-4-yl)methylsulfonyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide;benzyl 4-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carbonyl]sulfamoylmethyl]piperidine-1-carboxylate;3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-N-[2-[(1-methylpyrrole-2-carbonyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[(1-acetylpiperidin-4-yl)methylsulfonyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide;benzyl 4-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carbonyl]sulfamoylmethyl]piperidine-1-carboxylate;3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-N-[2-[(1-methylpyrrole-2-carbonyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide is CC(=O)N1CCC(CS(=O)(=O)NC(=O)c2[nH]c3ccccc3c2CCCOc2cc(C)c(Cl)c(C)c2)CC1.Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)CC3CCN(C(=O)OCc4ccccc4)CC3)[nH]c3cc(Cl)ccc23)cc(C)c1Cl.Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)CCNC(=O)c3cccn3C)[nH]c3c(-c4c(CO)nn(C)c4C)cccc23)cc(C)c1Cl.
What is the InChIKey of N-[(1-acetylpiperidin-4-yl)methylsulfonyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide;benzyl 4-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carbonyl]sulfamoylmethyl]piperidine-1-carboxylate;3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-N-[2-[(1-methylpyrrole-2-carbonyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide?
The InChIKey is ATSXXLSGJFMDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37Cl2N3O6S.C34H39ClN6O6S.C28H34ClN3O5S/c1-22-17-27(18-23(2)31(22)36)44-16-6-9-29-28-11-10-26(35)19-30(28)37-32(29)33(40)38-46(42,43)21-25-12-14-39(15-13-25)34(41)45-20-24-7-4-3-5-8-24;1-20-17-23(18-21(2)30(20)35)47-15-8-11-25-24-9-6-10-26(29-22(3)41(5)38-27(29)19-42)31(24)37-32(25)34(44)39-48(45,46)16-13-36-33(43)28-12-7-14-40(28)4;1-18-15-22(16-19(2)26(18)29)37-14-6-8-24-23-7-4-5-9-25(23)30-27(24)28(34)31-38(35,36)17-21-10-12-32(13-11-21)20(3)33/h3-5,7-8,10-11,17-19,25,37H,6,9,12-16,20-21H2,1-2H3,(H,38,40);6-7,9-10,12,14,17-18,37,42H,8,11,13,15-16,19H2,1-5H3,(H,36,43)(H,39,44);4-5,7,9,15-16,21,30H,6,8,10-14,17H2,1-3H3,(H,31,34).
What are the key properties of N-[(1-acetylpiperidin-4-yl)methylsulfonyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide;benzyl 4-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carbonyl]sulfamoylmethyl]piperidine-1-carboxylate;3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-N-[2-[(1-methylpyrrole-2-carbonyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide?
N-[(1-acetylpiperidin-4-yl)methylsulfonyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide;benzyl 4-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carbonyl]sulfamoylmethyl]piperidine-1-carboxylate;3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-N-[2-[(1-methylpyrrole-2-carbonyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide has a molecular weight of 1942.02 g/mol, XLogP of 16.46, 33 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-acetylpiperidin-4-yl)methylsulfonyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide;benzyl 4-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carbonyl]sulfamoylmethyl]piperidine-1-carboxylate;3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-N-[2-[(1-methylpyrrole-2-carbonyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 157227777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).