3-amino-N-[[3-(3-carbamothioylphenyl)-7-chloro-1-(4,4-difluorocyclohexyl)indol-6-yl]methyl]bicyclo[1.1.1]pentane-1-carboxamide

C28H29ClF2N4OS — CID 178117146

About 3-amino-N-[[3-(3-carbamothioylphenyl)-7-chloro-1-(4,4-difluorocyclohexyl)indol-6-yl]methyl]bicyclo[1.1.1]pentane-1-carboxamide

3-amino-N-[[3-(3-carbamothioylphenyl)-7-chloro-1-(4,4-difluorocyclohexyl)indol-6-yl]methyl]bicyclo[1.1.1]pentane-1-carboxamide (PubChem CID 178117146) has the molecular formula C28H29ClF2N4OS and a molecular weight of 543.08 g/mol. Its IUPAC name is 3-amino-N-[[3-(3-carbamothioylphenyl)-7-chloro-1-(4,4-difluorocyclohexyl)indol-6-yl]methyl]bicyclo[1.1.1]pentane-1-carboxamide.

Molecular Properties

• Compound Name: 3-amino-N-[[3-(3-carbamothioylphenyl)-7-chloro-1-(4,4-difluorocyclohexyl)indol-6-yl]methyl]bicyclo[1.1.1]pentane-1-carboxamide
• PubChem CID: 178117146
• Molecular Formula: C28H29ClF2N4OS
• Molecular Weight: 543.08 g/mol
• Exact Mass: 542.17
• IUPAC Name: 3-amino-N-[[3-(3-carbamothioylphenyl)-7-chloro-1-(4,4-difluorocyclohexyl)indol-6-yl]methyl]bicyclo[1.1.1]pentane-1-carboxamide
• SMILES: NC(=S)c1cccc(-c2cn(C3CCC(F)(F)CC3)c3c(Cl)c(CNC(=O)C45CC(N)(C4)C5)ccc23)c1
• InChI: InChI=1S/C28H29ClF2N4OS/c29-22-18(11-34-25(36)26-13-27(33,14-26)15-26)4-5-20-21(16-2-1-3-17(10-16)24(32)37)12-35(23(20)22)19-6-8-28(30,31)9-7-19/h1-5,10,12,19H,6-9,11,13-15,33H2,(H2,32,37)(H,34,36)
• InChIKey: PVPXYOPXQPHRMB-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 86.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.08
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[3-(3-carbamothioylphenyl)-7-chloro-1-(4,4-difluorocyclohexyl)indol-6-yl]methyl]bicyclo[1.1.1]pentane-1-carboxamide?

The IUPAC name of 3-amino-N-[[3-(3-carbamothioylphenyl)-7-chloro-1-(4,4-difluorocyclohexyl)indol-6-yl]methyl]bicyclo[1.1.1]pentane-1-carboxamide (CID 178117146) is 3-amino-N-[[3-(3-carbamothioylphenyl)-7-chloro-1-(4,4-difluorocyclohexyl)indol-6-yl]methyl]bicyclo[1.1.1]pentane-1-carboxamide.

What is the SMILES notation for 3-amino-N-[[3-(3-carbamothioylphenyl)-7-chloro-1-(4,4-difluorocyclohexyl)indol-6-yl]methyl]bicyclo[1.1.1]pentane-1-carboxamide?

The canonical SMILES for 3-amino-N-[[3-(3-carbamothioylphenyl)-7-chloro-1-(4,4-difluorocyclohexyl)indol-6-yl]methyl]bicyclo[1.1.1]pentane-1-carboxamide is NC(=S)c1cccc(-c2cn(C3CCC(F)(F)CC3)c3c(Cl)c(CNC(=O)C45CC(N)(C4)C5)ccc23)c1.

What is the InChIKey of 3-amino-N-[[3-(3-carbamothioylphenyl)-7-chloro-1-(4,4-difluorocyclohexyl)indol-6-yl]methyl]bicyclo[1.1.1]pentane-1-carboxamide?

The InChIKey is PVPXYOPXQPHRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClF2N4OS/c29-22-18(11-34-25(36)26-13-27(33,14-26)15-26)4-5-20-21(16-2-1-3-17(10-16)24(32)37)12-35(23(20)22)19-6-8-28(30,31)9-7-19/h1-5,10,12,19H,6-9,11,13-15,33H2,(H2,32,37)(H,34,36).

What are the key properties of 3-amino-N-[[3-(3-carbamothioylphenyl)-7-chloro-1-(4,4-difluorocyclohexyl)indol-6-yl]methyl]bicyclo[1.1.1]pentane-1-carboxamide?

3-amino-N-[[3-(3-carbamothioylphenyl)-7-chloro-1-(4,4-difluorocyclohexyl)indol-6-yl]methyl]bicyclo[1.1.1]pentane-1-carboxamide has a molecular weight of 543.08 g/mol, XLogP of 5.84, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[[3-(3-carbamothioylphenyl)-7-chloro-1-(4,4-difluorocyclohexyl)indol-6-yl]methyl]bicyclo[1.1.1]pentane-1-carboxamide is sourced from PubChem (CID 178117146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).