1-[1-(2-aminoethyl)-4-chloroindol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one

C19H23ClF2N2O — CID 148986421

IUPAC1-[1-(2-aminoethyl)-4-chloroindol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one
SMILESNCCn1cc(C(=O)CCC2CCC(F)(F)CC2)c2c(Cl)cccc21
InChIInChI=1S/C19H23ClF2N2O/c20-15-2-1-3-16-18(15)14(12-24(16)11-10-23)17(25)5-4-13-6-8-19(21,22)9-7-13/h1-3,12-13H,4-11,23H2
InChIKeyPWTIPWMDXOLUMR-UHFFFAOYSA-N
MW368.86 g/mol
LogP5.04
Rot. Bonds6

About 1-[1-(2-aminoethyl)-4-chloroindol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one

1-[1-(2-aminoethyl)-4-chloroindol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one (PubChem CID 148986421) has the molecular formula C19H23ClF2N2O and a molecular weight of 368.86 g/mol. Its IUPAC name is 1-[1-(2-aminoethyl)-4-chloroindol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one.

Molecular Properties

Compound Name1-[1-(2-aminoethyl)-4-chloroindol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one
PubChem CID148986421
Molecular FormulaC19H23ClF2N2O
Molecular Weight368.86 g/mol
Exact Mass368.15
IUPAC Name1-[1-(2-aminoethyl)-4-chloroindol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one
SMILESNCCn1cc(C(=O)CCC2CCC(F)(F)CC2)c2c(Cl)cccc21
InChIInChI=1S/C19H23ClF2N2O/c20-15-2-1-3-16-18(15)14(12-24(16)11-10-23)17(25)5-4-13-6-8-19(21,22)9-7-13/h1-3,12-13H,4-11,23H2
InChIKeyPWTIPWMDXOLUMR-UHFFFAOYSA-N
XLogP5.04
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.86
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5R)-5-[[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]methyl]pyrrolidin-2-one
CID 146747545
1-[4-chloro-1-[(4-methylmorpholin-2-yl)methyl]indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one
CID 147183713
1-[4-chloro-1-(3,3,3-trifluoropropyl)indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one
CID 158276943
tert-butyl 3-[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]azetidine-1-carboxylate
CID 157241147
3-bromooxetane;4-chloro-1H-indole;4-chloro-1-(oxetan-3-yl)indole;4-chloro-1-(oxetan-3-yl)indole-3-carboxylic acid;1-[4-chloro-1-(oxetan-3-yl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(oxetan-3-yl)indol-3-yl]-2,2,2-trifluoroethanone;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
CID 161390721
4-chloro-N-[[(1R)-3,3-difluoro-1-hydroxycyclohexyl]methyl]-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide
CID 121393322
4-chloro-N-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-1-(2-methoxyethyl)indole-3-carboxamide
CID 121393286
4-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-1-(oxetan-3-yl)indole-3-carboxamide
CID 121393263
4-chloro-1-(piperidin-3-ylmethyl)indole-3-carboxamide
CID 145106745
4-chloro-N-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-1-(pyrrolidin-2-ylmethyl)indole-3-carboxamide
CID 121393388
4-chloro-N-[[(1R)-3,3-difluoro-1-hydroxycyclohexyl]methyl]-1-(oxolan-2-ylmethyl)indole-3-carboxamide
CID 121393434
4-chloro-N-[[(1S)-3,3-difluoro-1-hydroxycyclohexyl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]indole-3-carboxamide
CID 121393457

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-aminoethyl)-4-chloroindol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one?
The IUPAC name of 1-[1-(2-aminoethyl)-4-chloroindol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one (CID 148986421) is 1-[1-(2-aminoethyl)-4-chloroindol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one.
What is the SMILES notation for 1-[1-(2-aminoethyl)-4-chloroindol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one?
The canonical SMILES for 1-[1-(2-aminoethyl)-4-chloroindol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one is NCCn1cc(C(=O)CCC2CCC(F)(F)CC2)c2c(Cl)cccc21.
What is the InChIKey of 1-[1-(2-aminoethyl)-4-chloroindol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one?
The InChIKey is PWTIPWMDXOLUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClF2N2O/c20-15-2-1-3-16-18(15)14(12-24(16)11-10-23)17(25)5-4-13-6-8-19(21,22)9-7-13/h1-3,12-13H,4-11,23H2.
What are the key properties of 1-[1-(2-aminoethyl)-4-chloroindol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one?
1-[1-(2-aminoethyl)-4-chloroindol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one has a molecular weight of 368.86 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-aminoethyl)-4-chloroindol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one is sourced from PubChem (CID 148986421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).