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

C21H25ClF2N2O3 — CID 121393457

IUPAC4-chloro-N-[[(1S)-3,3-difluoro-1-hydroxycyclohexyl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]indole-3-carboxamide
SMILESO=C(NC[C@]1(O)CCCC(F)(F)C1)c1cn(C[C@@H]2CCCO2)c2cccc(Cl)c12
InChIInChI=1S/C21H25ClF2N2O3/c22-16-5-1-6-17-18(16)15(11-26(17)10-14-4-2-9-29-14)19(27)25-13-20(28)7-3-8-21(23,24)12-20/h1,5-6,11,14,28H,2-4,7-10,12-13H2,(H,25,27)/t14-,20-/m0/s1
InChIKeyFVDOWIVOMIRGRI-XOBRGWDASA-N
MW426.89 g/mol
LogP4.14
Rot. Bonds5

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

4-chloro-N-[[(1S)-3,3-difluoro-1-hydroxycyclohexyl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]indole-3-carboxamide (PubChem CID 121393457) has the molecular formula C21H25ClF2N2O3 and a molecular weight of 426.89 g/mol. Its IUPAC name is 4-chloro-N-[[(1S)-3,3-difluoro-1-hydroxycyclohexyl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]indole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[[(1S)-3,3-difluoro-1-hydroxycyclohexyl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]indole-3-carboxamide
PubChem CID121393457
Molecular FormulaC21H25ClF2N2O3
Molecular Weight426.89 g/mol
Exact Mass426.15
IUPAC Name4-chloro-N-[[(1S)-3,3-difluoro-1-hydroxycyclohexyl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]indole-3-carboxamide
SMILESO=C(NC[C@]1(O)CCCC(F)(F)C1)c1cn(C[C@@H]2CCCO2)c2cccc(Cl)c12
InChIInChI=1S/C21H25ClF2N2O3/c22-16-5-1-6-17-18(16)15(11-26(17)10-14-4-2-9-29-14)19(27)25-13-20(28)7-3-8-21(23,24)12-20/h1,5-6,11,14,28H,2-4,7-10,12-13H2,(H,25,27)/t14-,20-/m0/s1
InChIKeyFVDOWIVOMIRGRI-XOBRGWDASA-N
XLogP4.14
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.89
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-[[(1R)-3,3-difluoro-1-hydroxycyclohexyl]methyl]-1-(oxolan-2-ylmethyl)indole-3-carboxamide
CID 121393434
4-chloro-N-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-1-(oxolan-2-ylmethyl)indole-3-carboxamide
CID 121393420
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-(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
1-[4-chloro-1-(oxolan-2-ylmethyl)indol-3-yl]-2,2,2-trifluoroethanone;ethane
CID 145106764
4-chloro-1-(oxolan-2-ylmethyl)indole-3-carboxylic acid
CID 121393283
4-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-1-(oxetan-3-yl)indole-3-carboxamide
CID 121393263
4-chloro-N-[(1-hydroxycyclohexyl)methyl]-1-(oxetan-3-yl)indole-3-carboxamide
CID 121407315
1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;4-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-3-carboxamide;4-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;4-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;oxolan-2-ylmethanol
CID 158861107
4-chloro-N-[[(1S,3S)-3-ethenyl-1-hydroxycyclohexyl]methyl]-1-(2-methoxyethyl)indole-3-carboxamide
CID 138752531
1-[4-chloro-1-[(4-methylmorpholin-2-yl)methyl]indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one
CID 147183713

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[(1S)-3,3-difluoro-1-hydroxycyclohexyl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]indole-3-carboxamide?
The IUPAC name of 4-chloro-N-[[(1S)-3,3-difluoro-1-hydroxycyclohexyl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]indole-3-carboxamide (CID 121393457) is 4-chloro-N-[[(1S)-3,3-difluoro-1-hydroxycyclohexyl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]indole-3-carboxamide.
What is the SMILES notation for 4-chloro-N-[[(1S)-3,3-difluoro-1-hydroxycyclohexyl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]indole-3-carboxamide?
The canonical SMILES for 4-chloro-N-[[(1S)-3,3-difluoro-1-hydroxycyclohexyl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]indole-3-carboxamide is O=C(NC[C@]1(O)CCCC(F)(F)C1)c1cn(C[C@@H]2CCCO2)c2cccc(Cl)c12.
What is the InChIKey of 4-chloro-N-[[(1S)-3,3-difluoro-1-hydroxycyclohexyl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]indole-3-carboxamide?
The InChIKey is FVDOWIVOMIRGRI-XOBRGWDASA-N. The full InChI is InChI=1S/C21H25ClF2N2O3/c22-16-5-1-6-17-18(16)15(11-26(17)10-14-4-2-9-29-14)19(27)25-13-20(28)7-3-8-21(23,24)12-20/h1,5-6,11,14,28H,2-4,7-10,12-13H2,(H,25,27)/t14-,20-/m0/s1.
What are the key properties of 4-chloro-N-[[(1S)-3,3-difluoro-1-hydroxycyclohexyl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]indole-3-carboxamide?
4-chloro-N-[[(1S)-3,3-difluoro-1-hydroxycyclohexyl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]indole-3-carboxamide has a molecular weight of 426.89 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[(1S)-3,3-difluoro-1-hydroxycyclohexyl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]indole-3-carboxamide is sourced from PubChem (CID 121393457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).