N-[2-benzylsulfanyl-3-(3,3-difluoropiperidin-1-yl)propyl]-7-[methyl(thiophen-2-ylsulfonyl)amino]-2,3-dihydro-1H-indole-2-carboxamide

C29H34F2N4O3S3 — CID 70888531

IUPACN-[2-benzylsulfanyl-3-(3,3-difluoropiperidin-1-yl)propyl]-7-[methyl(thiophen-2-ylsulfonyl)amino]-2,3-dihydro-1H-indole-2-carboxamide
SMILESCN(c1cccc2c1NC(C(=O)NCC(CN1CCCC(F)(F)C1)SCc1ccccc1)C2)S(=O)(=O)c1cccs1
InChIInChI=1S/C29H34F2N4O3S3/c1-34(41(37,38)26-12-6-15-39-26)25-11-5-10-22-16-24(33-27(22)25)28(36)32-17-23(40-19-21-8-3-2-4-9-21)18-35-14-7-13-29(30,31)20-35/h2-6,8-12,15,23-24,33H,7,13-14,16-20H2,1H3,(H,32,36)
InChIKeyVCVYEGAYIXLQNU-UHFFFAOYSA-N
MW620.81 g/mol
LogP5.06
Rot. Bonds11

About N-[2-benzylsulfanyl-3-(3,3-difluoropiperidin-1-yl)propyl]-7-[methyl(thiophen-2-ylsulfonyl)amino]-2,3-dihydro-1H-indole-2-carboxamide

N-[2-benzylsulfanyl-3-(3,3-difluoropiperidin-1-yl)propyl]-7-[methyl(thiophen-2-ylsulfonyl)amino]-2,3-dihydro-1H-indole-2-carboxamide (PubChem CID 70888531) has the molecular formula C29H34F2N4O3S3 and a molecular weight of 620.81 g/mol. Its IUPAC name is N-[2-benzylsulfanyl-3-(3,3-difluoropiperidin-1-yl)propyl]-7-[methyl(thiophen-2-ylsulfonyl)amino]-2,3-dihydro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[2-benzylsulfanyl-3-(3,3-difluoropiperidin-1-yl)propyl]-7-[methyl(thiophen-2-ylsulfonyl)amino]-2,3-dihydro-1H-indole-2-carboxamide
PubChem CID70888531
Molecular FormulaC29H34F2N4O3S3
Molecular Weight620.81 g/mol
Exact Mass620.18
IUPAC NameN-[2-benzylsulfanyl-3-(3,3-difluoropiperidin-1-yl)propyl]-7-[methyl(thiophen-2-ylsulfonyl)amino]-2,3-dihydro-1H-indole-2-carboxamide
SMILESCN(c1cccc2c1NC(C(=O)NCC(CN1CCCC(F)(F)C1)SCc1ccccc1)C2)S(=O)(=O)c1cccs1
InChIInChI=1S/C29H34F2N4O3S3/c1-34(41(37,38)26-12-6-15-39-26)25-11-5-10-22-16-24(33-27(22)25)28(36)32-17-23(40-19-21-8-3-2-4-9-21)18-35-14-7-13-29(30,31)20-35/h2-6,8-12,15,23-24,33H,7,13-14,16-20H2,1H3,(H,32,36)
InChIKeyVCVYEGAYIXLQNU-UHFFFAOYSA-N
XLogP5.06
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.81
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[2-benzylsulfanyl-3-(3,3-difluoropiperidin-1-yl)propyl]-7-[methyl(thiophen-2-ylsulfonyl)amino]-2,3-dihydro-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-[2-benzylsulfanyl-3-(3,3-difluoropiperidin-1-yl)propyl]-7-[methyl(thiophen-2-ylsulfonyl)amino]-2,3-dihydro-1H-indole-2-carboxamide?
The IUPAC name of N-[2-benzylsulfanyl-3-(3,3-difluoropiperidin-1-yl)propyl]-7-[methyl(thiophen-2-ylsulfonyl)amino]-2,3-dihydro-1H-indole-2-carboxamide (CID 70888531) is N-[2-benzylsulfanyl-3-(3,3-difluoropiperidin-1-yl)propyl]-7-[methyl(thiophen-2-ylsulfonyl)amino]-2,3-dihydro-1H-indole-2-carboxamide.
What is the SMILES notation for N-[2-benzylsulfanyl-3-(3,3-difluoropiperidin-1-yl)propyl]-7-[methyl(thiophen-2-ylsulfonyl)amino]-2,3-dihydro-1H-indole-2-carboxamide?
The canonical SMILES for N-[2-benzylsulfanyl-3-(3,3-difluoropiperidin-1-yl)propyl]-7-[methyl(thiophen-2-ylsulfonyl)amino]-2,3-dihydro-1H-indole-2-carboxamide is CN(c1cccc2c1NC(C(=O)NCC(CN1CCCC(F)(F)C1)SCc1ccccc1)C2)S(=O)(=O)c1cccs1.
What is the InChIKey of N-[2-benzylsulfanyl-3-(3,3-difluoropiperidin-1-yl)propyl]-7-[methyl(thiophen-2-ylsulfonyl)amino]-2,3-dihydro-1H-indole-2-carboxamide?
The InChIKey is VCVYEGAYIXLQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2N4O3S3/c1-34(41(37,38)26-12-6-15-39-26)25-11-5-10-22-16-24(33-27(22)25)28(36)32-17-23(40-19-21-8-3-2-4-9-21)18-35-14-7-13-29(30,31)20-35/h2-6,8-12,15,23-24,33H,7,13-14,16-20H2,1H3,(H,32,36).
What are the key properties of N-[2-benzylsulfanyl-3-(3,3-difluoropiperidin-1-yl)propyl]-7-[methyl(thiophen-2-ylsulfonyl)amino]-2,3-dihydro-1H-indole-2-carboxamide?
N-[2-benzylsulfanyl-3-(3,3-difluoropiperidin-1-yl)propyl]-7-[methyl(thiophen-2-ylsulfonyl)amino]-2,3-dihydro-1H-indole-2-carboxamide has a molecular weight of 620.81 g/mol, XLogP of 5.06, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-benzylsulfanyl-3-(3,3-difluoropiperidin-1-yl)propyl]-7-[methyl(thiophen-2-ylsulfonyl)amino]-2,3-dihydro-1H-indole-2-carboxamide is sourced from PubChem (CID 70888531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).