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

C19H21ClF2N2O3 — CID 121393263

IUPAC4-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-1-(oxetan-3-yl)indole-3-carboxamide
SMILESO=C(NCC1(O)CCC(F)(F)CC1)c1cn(C2COC2)c2cccc(Cl)c12
InChIInChI=1S/C19H21ClF2N2O3/c20-14-2-1-3-15-16(14)13(8-24(15)12-9-27-10-12)17(25)23-11-18(26)4-6-19(21,22)7-5-18/h1-3,8,12,26H,4-7,9-11H2,(H,23,25)
InChIKeyMZBILPCVOHCMPL-UHFFFAOYSA-N
MW398.84 g/mol
LogP3.54
Rot. Bonds4

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

4-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-1-(oxetan-3-yl)indole-3-carboxamide (PubChem CID 121393263) has the molecular formula C19H21ClF2N2O3 and a molecular weight of 398.84 g/mol. Its IUPAC name is 4-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-1-(oxetan-3-yl)indole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-1-(oxetan-3-yl)indole-3-carboxamide
PubChem CID121393263
Molecular FormulaC19H21ClF2N2O3
Molecular Weight398.84 g/mol
Exact Mass398.12
IUPAC Name4-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-1-(oxetan-3-yl)indole-3-carboxamide
SMILESO=C(NCC1(O)CCC(F)(F)CC1)c1cn(C2COC2)c2cccc(Cl)c12
InChIInChI=1S/C19H21ClF2N2O3/c20-14-2-1-3-15-16(14)13(8-24(15)12-9-27-10-12)17(25)23-11-18(26)4-6-19(21,22)7-5-18/h1-3,8,12,26H,4-7,9-11H2,(H,23,25)
InChIKeyMZBILPCVOHCMPL-UHFFFAOYSA-N
XLogP3.54
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.84
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-1-(oxetan-3-yl)indole-3-carboxamide?
The IUPAC name of 4-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-1-(oxetan-3-yl)indole-3-carboxamide (CID 121393263) is 4-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-1-(oxetan-3-yl)indole-3-carboxamide.
What is the SMILES notation for 4-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-1-(oxetan-3-yl)indole-3-carboxamide?
The canonical SMILES for 4-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-1-(oxetan-3-yl)indole-3-carboxamide is O=C(NCC1(O)CCC(F)(F)CC1)c1cn(C2COC2)c2cccc(Cl)c12.
What is the InChIKey of 4-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-1-(oxetan-3-yl)indole-3-carboxamide?
The InChIKey is MZBILPCVOHCMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF2N2O3/c20-14-2-1-3-15-16(14)13(8-24(15)12-9-27-10-12)17(25)23-11-18(26)4-6-19(21,22)7-5-18/h1-3,8,12,26H,4-7,9-11H2,(H,23,25).
What are the key properties of 4-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-1-(oxetan-3-yl)indole-3-carboxamide?
4-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-1-(oxetan-3-yl)indole-3-carboxamide has a molecular weight of 398.84 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-1-(oxetan-3-yl)indole-3-carboxamide is sourced from PubChem (CID 121393263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).