4-chloro-1-[[1-(2-fluoroethyl)pyrrolidin-2-yl]methyl]-N-[(1-hydroxy-3-methylcyclohexyl)methyl]indole-3-carboxamide

C24H33ClFN3O2 — CID 121406350

IUPAC4-chloro-1-[[1-(2-fluoroethyl)pyrrolidin-2-yl]methyl]-N-[(1-hydroxy-3-methylcyclohexyl)methyl]indole-3-carboxamide
SMILESCC1CCCC(O)(CNC(=O)c2cn(CC3CCCN3CCF)c3cccc(Cl)c23)C1
InChIInChI=1S/C24H33ClFN3O2/c1-17-5-3-9-24(31,13-17)16-27-23(30)19-15-29(21-8-2-7-20(25)22(19)21)14-18-6-4-11-28(18)12-10-26/h2,7-8,15,17-18,31H,3-6,9-14,16H2,1H3,(H,27,30)
InChIKeyUWRZBXAOCFMILR-UHFFFAOYSA-N
MW450.00 g/mol
LogP4.40
Rot. Bonds7

About 4-chloro-1-[[1-(2-fluoroethyl)pyrrolidin-2-yl]methyl]-N-[(1-hydroxy-3-methylcyclohexyl)methyl]indole-3-carboxamide

4-chloro-1-[[1-(2-fluoroethyl)pyrrolidin-2-yl]methyl]-N-[(1-hydroxy-3-methylcyclohexyl)methyl]indole-3-carboxamide (PubChem CID 121406350) has the molecular formula C24H33ClFN3O2 and a molecular weight of 450.00 g/mol. Its IUPAC name is 4-chloro-1-[[1-(2-fluoroethyl)pyrrolidin-2-yl]methyl]-N-[(1-hydroxy-3-methylcyclohexyl)methyl]indole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-1-[[1-(2-fluoroethyl)pyrrolidin-2-yl]methyl]-N-[(1-hydroxy-3-methylcyclohexyl)methyl]indole-3-carboxamide
PubChem CID121406350
Molecular FormulaC24H33ClFN3O2
Molecular Weight450.00 g/mol
Exact Mass449.22
IUPAC Name4-chloro-1-[[1-(2-fluoroethyl)pyrrolidin-2-yl]methyl]-N-[(1-hydroxy-3-methylcyclohexyl)methyl]indole-3-carboxamide
SMILESCC1CCCC(O)(CNC(=O)c2cn(CC3CCCN3CCF)c3cccc(Cl)c23)C1
InChIInChI=1S/C24H33ClFN3O2/c1-17-5-3-9-24(31,13-17)16-27-23(30)19-15-29(21-8-2-7-20(25)22(19)21)14-18-6-4-11-28(18)12-10-26/h2,7-8,15,17-18,31H,3-6,9-14,16H2,1H3,(H,27,30)
InChIKeyUWRZBXAOCFMILR-UHFFFAOYSA-N
XLogP4.40
TPSA57.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.00
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[[1-(2-fluoroethyl)pyrrolidin-2-yl]methyl]-N-[(1-hydroxy-3-methylcyclohexyl)methyl]indole-3-carboxamide?
The IUPAC name of 4-chloro-1-[[1-(2-fluoroethyl)pyrrolidin-2-yl]methyl]-N-[(1-hydroxy-3-methylcyclohexyl)methyl]indole-3-carboxamide (CID 121406350) is 4-chloro-1-[[1-(2-fluoroethyl)pyrrolidin-2-yl]methyl]-N-[(1-hydroxy-3-methylcyclohexyl)methyl]indole-3-carboxamide.
What is the SMILES notation for 4-chloro-1-[[1-(2-fluoroethyl)pyrrolidin-2-yl]methyl]-N-[(1-hydroxy-3-methylcyclohexyl)methyl]indole-3-carboxamide?
The canonical SMILES for 4-chloro-1-[[1-(2-fluoroethyl)pyrrolidin-2-yl]methyl]-N-[(1-hydroxy-3-methylcyclohexyl)methyl]indole-3-carboxamide is CC1CCCC(O)(CNC(=O)c2cn(CC3CCCN3CCF)c3cccc(Cl)c23)C1.
What is the InChIKey of 4-chloro-1-[[1-(2-fluoroethyl)pyrrolidin-2-yl]methyl]-N-[(1-hydroxy-3-methylcyclohexyl)methyl]indole-3-carboxamide?
The InChIKey is UWRZBXAOCFMILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClFN3O2/c1-17-5-3-9-24(31,13-17)16-27-23(30)19-15-29(21-8-2-7-20(25)22(19)21)14-18-6-4-11-28(18)12-10-26/h2,7-8,15,17-18,31H,3-6,9-14,16H2,1H3,(H,27,30).
What are the key properties of 4-chloro-1-[[1-(2-fluoroethyl)pyrrolidin-2-yl]methyl]-N-[(1-hydroxy-3-methylcyclohexyl)methyl]indole-3-carboxamide?
4-chloro-1-[[1-(2-fluoroethyl)pyrrolidin-2-yl]methyl]-N-[(1-hydroxy-3-methylcyclohexyl)methyl]indole-3-carboxamide has a molecular weight of 450.00 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[[1-(2-fluoroethyl)pyrrolidin-2-yl]methyl]-N-[(1-hydroxy-3-methylcyclohexyl)methyl]indole-3-carboxamide is sourced from PubChem (CID 121406350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).