cyclopentyl N-[2,3-bis[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-(trideuteriomethyl)indol-5-yl]carbamate

C47H48N4O10S2 — CID 171381529

IUPACcyclopentyl N-[2,3-bis[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-(trideuteriomethyl)indol-5-yl]carbamate
SMILES[2H]C([2H])([2H])n1c(Cc2ccc(C(=O)NS(=O)(=O)c3ccccc3C)cc2OC)c(Cc2ccc(C(=O)NS(=O)(=O)c3ccccc3C)cc2OC)c2cc(NC(=O)OC3CCCC3)ccc21
InChIInChI=1S/C47H48N4O10S2/c1-29-12-6-10-16-43(29)62(55,56)49-45(52)33-20-18-31(41(26-33)59-4)24-37-38-28-35(48-47(54)61-36-14-8-9-15-36)22-23-39(38)51(3)40(37)25-32-19-21-34(27-42(32)60-5)46(53)50-63(57,58)44-17-11-7-13-30(44)2/h6-7,10-13,16-23,26-28,36H,8-9,14-15,24-25H2,1-5H3,(H,48,54)(H,49,52)(H,50,53)/i3D3
InChIKeyQHVKPPJUNIXANB-HPRDVNIFSA-N
MW896.07 g/mol
LogP7.72
Rot. Bonds15

About cyclopentyl N-[2,3-bis[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-(trideuteriomethyl)indol-5-yl]carbamate

cyclopentyl N-[2,3-bis[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-(trideuteriomethyl)indol-5-yl]carbamate (PubChem CID 171381529) has the molecular formula C47H48N4O10S2 and a molecular weight of 896.07 g/mol. Its IUPAC name is cyclopentyl N-[2,3-bis[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-(trideuteriomethyl)indol-5-yl]carbamate.

Molecular Properties

Compound Namecyclopentyl N-[2,3-bis[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-(trideuteriomethyl)indol-5-yl]carbamate
PubChem CID171381529
Molecular FormulaC47H48N4O10S2
Molecular Weight896.07 g/mol
Exact Mass895.30
IUPAC Namecyclopentyl N-[2,3-bis[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-(trideuteriomethyl)indol-5-yl]carbamate
SMILES[2H]C([2H])([2H])n1c(Cc2ccc(C(=O)NS(=O)(=O)c3ccccc3C)cc2OC)c(Cc2ccc(C(=O)NS(=O)(=O)c3ccccc3C)cc2OC)c2cc(NC(=O)OC3CCCC3)ccc21
InChIInChI=1S/C47H48N4O10S2/c1-29-12-6-10-16-43(29)62(55,56)49-45(52)33-20-18-31(41(26-33)59-4)24-37-38-28-35(48-47(54)61-36-14-8-9-15-36)22-23-39(38)51(3)40(37)25-32-19-21-34(27-42(32)60-5)46(53)50-63(57,58)44-17-11-7-13-30(44)2/h6-7,10-13,16-23,26-28,36H,8-9,14-15,24-25H2,1-5H3,(H,48,54)(H,49,52)(H,50,53)/i3D3
InChIKeyQHVKPPJUNIXANB-HPRDVNIFSA-N
XLogP7.72
TPSA188.20 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500896.07
LogP ≤ 57.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze cyclopentyl N-[2,3-bis[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-(trideuteriomethyl)indol-5-yl]carbamate 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

potassium cyclopentyl N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindol-5-yl]carbamate
CID 11181062
calcium cyclopentyl N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindol-5-yl]carbamate
CID 23365845
cyclopentyl N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-2-methyl-1H-indol-5-yl]carbamate
CID 69084803
sodium;cyclopentyl N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindol-5-yl]carbamate;hydride
CID 173138650
(2,2,3,3,4,4,5,5-octadeuteriocyclopentyl) N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-(trideuteriomethyl)indol-5-yl]carbamate
CID 25191277
(1-deuteriocyclopentyl) N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindol-5-yl]carbamate
CID 25192646
cyclopentyl N-[1-methyl-3-[[2-methyl-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]indol-5-yl]carbamate
CID 123601293
(1-deuteriocyclopentyl) N-[3-[[4-[(2-methylphenyl)sulfonylcarbamoyl]-2-(trideuteriomethoxy)phenyl]methyl]-1-(trideuteriomethyl)indol-5-yl]carbamate
CID 25191140
cyclopentyl N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-(trideuteriomethyl)indol-5-yl]carbamate;cyclopentyl N-[3-[[2-methoxy-4-[[2-(trideuteriomethyl)phenyl]sulfonylcarbamoyl]phenyl]methyl]-1-methylindol-5-yl]carbamate;cyclopentyl N-[3-[[2-(trideuteriomethoxy)-4-[[2-(trideuteriomethyl)phenyl]sulfonylcarbamoyl]phenyl]methyl]-1-(trideuteriomethyl)indol-5-yl]carbamate;(1-deuteriocyclopentyl) N-[1-methyl-3-[[4-[(2-methylphenyl)sulfonylcarbamoyl]-2-(trideuteriomethoxy)phenyl]methyl]indol-5-yl]carbamate;(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl) N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindol-5-yl]carbamate;(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl) N-[3-[[2-(trideuteriomethoxy)-4-[[2-(trideuteriomethyl)phenyl]sulfonylcarbamoyl]phenyl]methyl]-1-(trideuteriomethyl)indol-5-yl]carbamate
CID 160607404
[4-[2-[[4-[[5-(cyclopentyloxycarbonylamino)-1-methylindol-3-yl]methyl]-3-methoxybenzoyl]sulfamoyl]phenyl]-2-methylbut-3-yn-2-yl] acetate
CID 67884075
[1-[2-[[4-[[5-(cyclopentyloxycarbonylamino)-1-methylindol-3-yl]methyl]-3-methoxybenzoyl]sulfamoyl]phenyl]-4-methylpent-1-yn-3-yl] acetate
CID 19793620
N-[3-(3-cyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-N-ethylacetamide;cyclopentyl N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindol-5-yl]carbamate
CID 67043163

Frequently Asked Questions

What is the IUPAC name of cyclopentyl N-[2,3-bis[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-(trideuteriomethyl)indol-5-yl]carbamate?
The IUPAC name of cyclopentyl N-[2,3-bis[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-(trideuteriomethyl)indol-5-yl]carbamate (CID 171381529) is cyclopentyl N-[2,3-bis[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-(trideuteriomethyl)indol-5-yl]carbamate.
What is the SMILES notation for cyclopentyl N-[2,3-bis[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-(trideuteriomethyl)indol-5-yl]carbamate?
The canonical SMILES for cyclopentyl N-[2,3-bis[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-(trideuteriomethyl)indol-5-yl]carbamate is [2H]C([2H])([2H])n1c(Cc2ccc(C(=O)NS(=O)(=O)c3ccccc3C)cc2OC)c(Cc2ccc(C(=O)NS(=O)(=O)c3ccccc3C)cc2OC)c2cc(NC(=O)OC3CCCC3)ccc21.
What is the InChIKey of cyclopentyl N-[2,3-bis[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-(trideuteriomethyl)indol-5-yl]carbamate?
The InChIKey is QHVKPPJUNIXANB-HPRDVNIFSA-N. The full InChI is InChI=1S/C47H48N4O10S2/c1-29-12-6-10-16-43(29)62(55,56)49-45(52)33-20-18-31(41(26-33)59-4)24-37-38-28-35(48-47(54)61-36-14-8-9-15-36)22-23-39(38)51(3)40(37)25-32-19-21-34(27-42(32)60-5)46(53)50-63(57,58)44-17-11-7-13-30(44)2/h6-7,10-13,16-23,26-28,36H,8-9,14-15,24-25H2,1-5H3,(H,48,54)(H,49,52)(H,50,53)/i3D3.
What are the key properties of cyclopentyl N-[2,3-bis[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-(trideuteriomethyl)indol-5-yl]carbamate?
cyclopentyl N-[2,3-bis[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-(trideuteriomethyl)indol-5-yl]carbamate has a molecular weight of 896.07 g/mol, XLogP of 7.72, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl N-[2,3-bis[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-(trideuteriomethyl)indol-5-yl]carbamate is sourced from PubChem (CID 171381529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).