4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-(oxolan-2-yl)indole-3-carboxamide

C20H23ClF2N2O2 — CID 121393292

IUPAC4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-(oxolan-2-yl)indole-3-carboxamide
SMILESO=C(NCC1CCC(F)(F)CC1)c1cn(C2CCCO2)c2cccc(Cl)c12
InChIInChI=1S/C20H23ClF2N2O2/c21-15-3-1-4-16-18(15)14(12-25(16)17-5-2-10-27-17)19(26)24-11-13-6-8-20(22,23)9-7-13/h1,3-4,12-13,17H,2,5-11H2,(H,24,26)
InChIKeyRGFNJFYPJFDBQK-UHFFFAOYSA-N
MW396.87 g/mol
LogP5.16
Rot. Bonds4

About 4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-(oxolan-2-yl)indole-3-carboxamide

4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-(oxolan-2-yl)indole-3-carboxamide (PubChem CID 121393292) has the molecular formula C20H23ClF2N2O2 and a molecular weight of 396.87 g/mol. Its IUPAC name is 4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-(oxolan-2-yl)indole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-(oxolan-2-yl)indole-3-carboxamide
PubChem CID121393292
Molecular FormulaC20H23ClF2N2O2
Molecular Weight396.87 g/mol
Exact Mass396.14
IUPAC Name4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-(oxolan-2-yl)indole-3-carboxamide
SMILESO=C(NCC1CCC(F)(F)CC1)c1cn(C2CCCO2)c2cccc(Cl)c12
InChIInChI=1S/C20H23ClF2N2O2/c21-15-3-1-4-16-18(15)14(12-25(16)17-5-2-10-27-17)19(26)24-11-13-6-8-20(22,23)9-7-13/h1,3-4,12-13,17H,2,5-11H2,(H,24,26)
InChIKeyRGFNJFYPJFDBQK-UHFFFAOYSA-N
XLogP5.16
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.87
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-1-(5-fluoropentyl)-1H-indole-3-carboxamide
CID 91936847
(6-chloro-1H-indol-3-yl)-(4-phenylpiperidin-1-yl)methanone
CID 59429617
1'-[(6-chloro-1H-indol-3-yl)carbonyl]-1,2-dihydrospiro[indole-3,4'-piperidine]
CID 59657691
(R)-4-chloro-N-((3,3-difluoro-1-hydroxycyclohexyl)methyl)-1-(2-methoxyethyl)-1H-indole-3-carboxamide
CID 121393285
4-chloro-N-(((1R,3R)-1-hydroxy-3-methylcyclohexyl)methyl)-1-((tetrahydrofuran-2-yl)methyl)-1H-indole-3-carboxamide
CID 121393370
4-chloro-N-((1-hydroxy-3-methylcyclohexyl)methyl)-1-(oxetan-3-yl)-1H-indole-3-carboxamide
CID 121393489
4-Chloro-1-(3,3-difluoro-propyl)-1H-indole-3-carboxylic acid ((1S,3S)-1-hydroxy-3-methyl-cyclohexylmethyl)-amide
CID 121406294
2-(3-chloro-2-methylanilino)-N-[2-(1H-indol-3-yl)ethyl]benzamide
CID 141755655
N-(3-chloro-2-methylphenyl)-2-[3-(cyclohexylcarbonyl)-1H-indol-1-yl]acetamide
CID 3463366
N-(2-chlorobenzyl)-2-(1-(2-morpholino-2-oxoethyl)-1H-indol-3-yl)-2-oxoacetamide
CID 4081381
2-chloro-N-[(1Z)-1-(1-methyl-1H-indol-3-yl)-3-{[3-(morpholin-4-yl)propyl]amino}-3-oxoprop-1-en-2-yl]benzamide
CID 17573722
(3Z)-3-[[1-(2,6-dichlorobenzoyl)indol-3-yl]methylidene]-1H-indol-2-one
CID 49844546

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-(oxolan-2-yl)indole-3-carboxamide?
The IUPAC name of 4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-(oxolan-2-yl)indole-3-carboxamide (CID 121393292) is 4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-(oxolan-2-yl)indole-3-carboxamide.
What is the SMILES notation for 4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-(oxolan-2-yl)indole-3-carboxamide?
The canonical SMILES for 4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-(oxolan-2-yl)indole-3-carboxamide is O=C(NCC1CCC(F)(F)CC1)c1cn(C2CCCO2)c2cccc(Cl)c12.
What is the InChIKey of 4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-(oxolan-2-yl)indole-3-carboxamide?
The InChIKey is RGFNJFYPJFDBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClF2N2O2/c21-15-3-1-4-16-18(15)14(12-25(16)17-5-2-10-27-17)19(26)24-11-13-6-8-20(22,23)9-7-13/h1,3-4,12-13,17H,2,5-11H2,(H,24,26).
What are the key properties of 4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-(oxolan-2-yl)indole-3-carboxamide?
4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-(oxolan-2-yl)indole-3-carboxamide has a molecular weight of 396.87 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-(oxolan-2-yl)indole-3-carboxamide is sourced from PubChem (CID 121393292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).