4-chloro-N-[(3,3-difluoro-5-methylcyclohexyl)methyl]-1-(pyrrolidin-2-ylmethyl)indole-3-carboxamide

C22H28ClF2N3O — CID 121393404

IUPAC4-chloro-N-[(3,3-difluoro-5-methylcyclohexyl)methyl]-1-(pyrrolidin-2-ylmethyl)indole-3-carboxamide
SMILESCC1CC(CNC(=O)c2cn(CC3CCCN3)c3cccc(Cl)c23)CC(F)(F)C1
InChIInChI=1S/C22H28ClF2N3O/c1-14-8-15(10-22(24,25)9-14)11-27-21(29)17-13-28(12-16-4-3-7-26-16)19-6-2-5-18(23)20(17)19/h2,5-6,13-16,26H,3-4,7-12H2,1H3,(H,27,29)
InChIKeyKXRSFKGULSVTFE-UHFFFAOYSA-N
MW423.94 g/mol
LogP4.85
Rot. Bonds5

About 4-chloro-N-[(3,3-difluoro-5-methylcyclohexyl)methyl]-1-(pyrrolidin-2-ylmethyl)indole-3-carboxamide

4-chloro-N-[(3,3-difluoro-5-methylcyclohexyl)methyl]-1-(pyrrolidin-2-ylmethyl)indole-3-carboxamide (PubChem CID 121393404) has the molecular formula C22H28ClF2N3O and a molecular weight of 423.94 g/mol. Its IUPAC name is 4-chloro-N-[(3,3-difluoro-5-methylcyclohexyl)methyl]-1-(pyrrolidin-2-ylmethyl)indole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[(3,3-difluoro-5-methylcyclohexyl)methyl]-1-(pyrrolidin-2-ylmethyl)indole-3-carboxamide
PubChem CID121393404
Molecular FormulaC22H28ClF2N3O
Molecular Weight423.94 g/mol
Exact Mass423.19
IUPAC Name4-chloro-N-[(3,3-difluoro-5-methylcyclohexyl)methyl]-1-(pyrrolidin-2-ylmethyl)indole-3-carboxamide
SMILESCC1CC(CNC(=O)c2cn(CC3CCCN3)c3cccc(Cl)c23)CC(F)(F)C1
InChIInChI=1S/C22H28ClF2N3O/c1-14-8-15(10-22(24,25)9-14)11-27-21(29)17-13-28(12-16-4-3-7-26-16)19-6-2-5-18(23)20(17)19/h2,5-6,13-16,26H,3-4,7-12H2,1H3,(H,27,29)
InChIKeyKXRSFKGULSVTFE-UHFFFAOYSA-N
XLogP4.85
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.94
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3,3-difluoro-5-methylcyclohexyl)methyl]-1-(pyrrolidin-2-ylmethyl)indole-3-carboxamide?
The IUPAC name of 4-chloro-N-[(3,3-difluoro-5-methylcyclohexyl)methyl]-1-(pyrrolidin-2-ylmethyl)indole-3-carboxamide (CID 121393404) is 4-chloro-N-[(3,3-difluoro-5-methylcyclohexyl)methyl]-1-(pyrrolidin-2-ylmethyl)indole-3-carboxamide.
What is the SMILES notation for 4-chloro-N-[(3,3-difluoro-5-methylcyclohexyl)methyl]-1-(pyrrolidin-2-ylmethyl)indole-3-carboxamide?
The canonical SMILES for 4-chloro-N-[(3,3-difluoro-5-methylcyclohexyl)methyl]-1-(pyrrolidin-2-ylmethyl)indole-3-carboxamide is CC1CC(CNC(=O)c2cn(CC3CCCN3)c3cccc(Cl)c23)CC(F)(F)C1.
What is the InChIKey of 4-chloro-N-[(3,3-difluoro-5-methylcyclohexyl)methyl]-1-(pyrrolidin-2-ylmethyl)indole-3-carboxamide?
The InChIKey is KXRSFKGULSVTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClF2N3O/c1-14-8-15(10-22(24,25)9-14)11-27-21(29)17-13-28(12-16-4-3-7-26-16)19-6-2-5-18(23)20(17)19/h2,5-6,13-16,26H,3-4,7-12H2,1H3,(H,27,29).
What are the key properties of 4-chloro-N-[(3,3-difluoro-5-methylcyclohexyl)methyl]-1-(pyrrolidin-2-ylmethyl)indole-3-carboxamide?
4-chloro-N-[(3,3-difluoro-5-methylcyclohexyl)methyl]-1-(pyrrolidin-2-ylmethyl)indole-3-carboxamide has a molecular weight of 423.94 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3,3-difluoro-5-methylcyclohexyl)methyl]-1-(pyrrolidin-2-ylmethyl)indole-3-carboxamide is sourced from PubChem (CID 121393404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).