4-chloro-N-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-1-(2-methoxyethyl)indole-3-carboxamide

C19H23ClF2N2O3 — CID 121393286

IUPAC4-chloro-N-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-1-(2-methoxyethyl)indole-3-carboxamide
SMILESCOCCn1cc(C(=O)NCC2(O)CCCC(F)(F)C2)c2c(Cl)cccc21
InChIInChI=1S/C19H23ClF2N2O3/c1-27-9-8-24-10-13(16-14(20)4-2-5-15(16)24)17(25)23-12-18(26)6-3-7-19(21,22)11-18/h2,4-5,10,26H,3,6-9,11-12H2,1H3,(H,23,25)
InChIKeyMFTWCPAPYQQCLJ-UHFFFAOYSA-N
MW400.85 g/mol
LogP3.61
Rot. Bonds6

About 4-chloro-N-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-1-(2-methoxyethyl)indole-3-carboxamide

4-chloro-N-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-1-(2-methoxyethyl)indole-3-carboxamide (PubChem CID 121393286) has the molecular formula C19H23ClF2N2O3 and a molecular weight of 400.85 g/mol. Its IUPAC name is 4-chloro-N-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-1-(2-methoxyethyl)indole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-1-(2-methoxyethyl)indole-3-carboxamide
PubChem CID121393286
Molecular FormulaC19H23ClF2N2O3
Molecular Weight400.85 g/mol
Exact Mass400.14
IUPAC Name4-chloro-N-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-1-(2-methoxyethyl)indole-3-carboxamide
SMILESCOCCn1cc(C(=O)NCC2(O)CCCC(F)(F)C2)c2c(Cl)cccc21
InChIInChI=1S/C19H23ClF2N2O3/c1-27-9-8-24-10-13(16-14(20)4-2-5-15(16)24)17(25)23-12-18(26)6-3-7-19(21,22)11-18/h2,4-5,10,26H,3,6-9,11-12H2,1H3,(H,23,25)
InChIKeyMFTWCPAPYQQCLJ-UHFFFAOYSA-N
XLogP3.61
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.85
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[(2-Chlorophenyl)methyl]indol-3-yl]-2-morpholin-4-ylethane-1,2-dione
CID 2233828
(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
5F-Mpp-pica
CID 165412024
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
2-Chloro-N-[(1Z)-1-(1-ethyl-1H-indol-3-YL)-3-(morpholin-4-YL)-3-oxoprop-1-EN-2-YL]benzamide
CID 24791571
N-[(4-chlorophenyl)methyl]-1-[7-(hydroxyamino)-7-oxoheptyl]indole-3-carboxamide
CID 152881327

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-1-(2-methoxyethyl)indole-3-carboxamide?
The IUPAC name of 4-chloro-N-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-1-(2-methoxyethyl)indole-3-carboxamide (CID 121393286) is 4-chloro-N-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-1-(2-methoxyethyl)indole-3-carboxamide.
What is the SMILES notation for 4-chloro-N-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-1-(2-methoxyethyl)indole-3-carboxamide?
The canonical SMILES for 4-chloro-N-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-1-(2-methoxyethyl)indole-3-carboxamide is COCCn1cc(C(=O)NCC2(O)CCCC(F)(F)C2)c2c(Cl)cccc21.
What is the InChIKey of 4-chloro-N-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-1-(2-methoxyethyl)indole-3-carboxamide?
The InChIKey is MFTWCPAPYQQCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClF2N2O3/c1-27-9-8-24-10-13(16-14(20)4-2-5-15(16)24)17(25)23-12-18(26)6-3-7-19(21,22)11-18/h2,4-5,10,26H,3,6-9,11-12H2,1H3,(H,23,25).
What are the key properties of 4-chloro-N-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-1-(2-methoxyethyl)indole-3-carboxamide?
4-chloro-N-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-1-(2-methoxyethyl)indole-3-carboxamide has a molecular weight of 400.85 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-1-(2-methoxyethyl)indole-3-carboxamide is sourced from PubChem (CID 121393286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).