4-chloro-N-[(3-ethyl-1-hydroxycyclohexyl)methyl]-1-(oxolan-2-ylmethyl)indole-3-carboxamide

C23H31ClN2O3 — CID 121393485

IUPAC4-chloro-N-[(3-ethyl-1-hydroxycyclohexyl)methyl]-1-(oxolan-2-ylmethyl)indole-3-carboxamide
SMILESCCC1CCCC(O)(CNC(=O)c2cn(CC3CCCO3)c3cccc(Cl)c23)C1
InChIInChI=1S/C23H31ClN2O3/c1-2-16-6-4-10-23(28,12-16)15-25-22(27)18-14-26(13-17-7-5-11-29-17)20-9-3-8-19(24)21(18)20/h3,8-9,14,16-17,28H,2,4-7,10-13,15H2,1H3,(H,25,27)
InChIKeyAOZUKWRBVRPVEN-UHFFFAOYSA-N
MW418.97 g/mol
LogP4.53
Rot. Bonds6

About 4-chloro-N-[(3-ethyl-1-hydroxycyclohexyl)methyl]-1-(oxolan-2-ylmethyl)indole-3-carboxamide

4-chloro-N-[(3-ethyl-1-hydroxycyclohexyl)methyl]-1-(oxolan-2-ylmethyl)indole-3-carboxamide (PubChem CID 121393485) has the molecular formula C23H31ClN2O3 and a molecular weight of 418.97 g/mol. Its IUPAC name is 4-chloro-N-[(3-ethyl-1-hydroxycyclohexyl)methyl]-1-(oxolan-2-ylmethyl)indole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[(3-ethyl-1-hydroxycyclohexyl)methyl]-1-(oxolan-2-ylmethyl)indole-3-carboxamide
PubChem CID121393485
Molecular FormulaC23H31ClN2O3
Molecular Weight418.97 g/mol
Exact Mass418.20
IUPAC Name4-chloro-N-[(3-ethyl-1-hydroxycyclohexyl)methyl]-1-(oxolan-2-ylmethyl)indole-3-carboxamide
SMILESCCC1CCCC(O)(CNC(=O)c2cn(CC3CCCO3)c3cccc(Cl)c23)C1
InChIInChI=1S/C23H31ClN2O3/c1-2-16-6-4-10-23(28,12-16)15-25-22(27)18-14-26(13-17-7-5-11-29-17)20-9-3-8-19(24)21(18)20/h3,8-9,14,16-17,28H,2,4-7,10-13,15H2,1H3,(H,25,27)
InChIKeyAOZUKWRBVRPVEN-UHFFFAOYSA-N
XLogP4.53
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.97
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3-ethyl-1-hydroxycyclohexyl)methyl]-1-(oxolan-2-ylmethyl)indole-3-carboxamide?
The IUPAC name of 4-chloro-N-[(3-ethyl-1-hydroxycyclohexyl)methyl]-1-(oxolan-2-ylmethyl)indole-3-carboxamide (CID 121393485) is 4-chloro-N-[(3-ethyl-1-hydroxycyclohexyl)methyl]-1-(oxolan-2-ylmethyl)indole-3-carboxamide.
What is the SMILES notation for 4-chloro-N-[(3-ethyl-1-hydroxycyclohexyl)methyl]-1-(oxolan-2-ylmethyl)indole-3-carboxamide?
The canonical SMILES for 4-chloro-N-[(3-ethyl-1-hydroxycyclohexyl)methyl]-1-(oxolan-2-ylmethyl)indole-3-carboxamide is CCC1CCCC(O)(CNC(=O)c2cn(CC3CCCO3)c3cccc(Cl)c23)C1.
What is the InChIKey of 4-chloro-N-[(3-ethyl-1-hydroxycyclohexyl)methyl]-1-(oxolan-2-ylmethyl)indole-3-carboxamide?
The InChIKey is AOZUKWRBVRPVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN2O3/c1-2-16-6-4-10-23(28,12-16)15-25-22(27)18-14-26(13-17-7-5-11-29-17)20-9-3-8-19(24)21(18)20/h3,8-9,14,16-17,28H,2,4-7,10-13,15H2,1H3,(H,25,27).
What are the key properties of 4-chloro-N-[(3-ethyl-1-hydroxycyclohexyl)methyl]-1-(oxolan-2-ylmethyl)indole-3-carboxamide?
4-chloro-N-[(3-ethyl-1-hydroxycyclohexyl)methyl]-1-(oxolan-2-ylmethyl)indole-3-carboxamide has a molecular weight of 418.97 g/mol, XLogP of 4.53, 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-ethyl-1-hydroxycyclohexyl)methyl]-1-(oxolan-2-ylmethyl)indole-3-carboxamide is sourced from PubChem (CID 121393485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).