4-chloro-N-[[(1R,3R)-1-hydroxy-3-methylcyclohexyl]methyl]-1-(oxolan-2-ylmethyl)indole-3-carboxamide

C22H29ClN2O3 — CID 121393370

IUPAC4-chloro-N-[[(1R,3R)-1-hydroxy-3-methylcyclohexyl]methyl]-1-(oxolan-2-ylmethyl)indole-3-carboxamide
SMILESC[C@@H]1CCC[C@](O)(CNC(=O)c2cn(CC3CCCO3)c3cccc(Cl)c23)C1
InChIInChI=1S/C22H29ClN2O3/c1-15-5-3-9-22(27,11-15)14-24-21(26)17-13-25(12-16-6-4-10-28-16)19-8-2-7-18(23)20(17)19/h2,7-8,13,15-16,27H,3-6,9-12,14H2,1H3,(H,24,26)/t15-,16?,22-/m1/s1
InChIKeyBBQGQUYUBIGQSH-XIESDHNKSA-N
MW404.94 g/mol
LogP4.14
Rot. Bonds5

About 4-chloro-N-[[(1R,3R)-1-hydroxy-3-methylcyclohexyl]methyl]-1-(oxolan-2-ylmethyl)indole-3-carboxamide

4-chloro-N-[[(1R,3R)-1-hydroxy-3-methylcyclohexyl]methyl]-1-(oxolan-2-ylmethyl)indole-3-carboxamide (PubChem CID 121393370) has the molecular formula C22H29ClN2O3 and a molecular weight of 404.94 g/mol. Its IUPAC name is 4-chloro-N-[[(1R,3R)-1-hydroxy-3-methylcyclohexyl]methyl]-1-(oxolan-2-ylmethyl)indole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[[(1R,3R)-1-hydroxy-3-methylcyclohexyl]methyl]-1-(oxolan-2-ylmethyl)indole-3-carboxamide
PubChem CID121393370
Molecular FormulaC22H29ClN2O3
Molecular Weight404.94 g/mol
Exact Mass404.19
IUPAC Name4-chloro-N-[[(1R,3R)-1-hydroxy-3-methylcyclohexyl]methyl]-1-(oxolan-2-ylmethyl)indole-3-carboxamide
SMILESC[C@@H]1CCC[C@](O)(CNC(=O)c2cn(CC3CCCO3)c3cccc(Cl)c23)C1
InChIInChI=1S/C22H29ClN2O3/c1-15-5-3-9-22(27,11-15)14-24-21(26)17-13-25(12-16-6-4-10-28-16)19-8-2-7-18(23)20(17)19/h2,7-8,13,15-16,27H,3-6,9-12,14H2,1H3,(H,24,26)/t15-,16?,22-/m1/s1
InChIKeyBBQGQUYUBIGQSH-XIESDHNKSA-N
XLogP4.14
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.94
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[(1R,3R)-1-hydroxy-3-methylcyclohexyl]methyl]-1-(oxolan-2-ylmethyl)indole-3-carboxamide?
The IUPAC name of 4-chloro-N-[[(1R,3R)-1-hydroxy-3-methylcyclohexyl]methyl]-1-(oxolan-2-ylmethyl)indole-3-carboxamide (CID 121393370) is 4-chloro-N-[[(1R,3R)-1-hydroxy-3-methylcyclohexyl]methyl]-1-(oxolan-2-ylmethyl)indole-3-carboxamide.
What is the SMILES notation for 4-chloro-N-[[(1R,3R)-1-hydroxy-3-methylcyclohexyl]methyl]-1-(oxolan-2-ylmethyl)indole-3-carboxamide?
The canonical SMILES for 4-chloro-N-[[(1R,3R)-1-hydroxy-3-methylcyclohexyl]methyl]-1-(oxolan-2-ylmethyl)indole-3-carboxamide is C[C@@H]1CCC[C@](O)(CNC(=O)c2cn(CC3CCCO3)c3cccc(Cl)c23)C1.
What is the InChIKey of 4-chloro-N-[[(1R,3R)-1-hydroxy-3-methylcyclohexyl]methyl]-1-(oxolan-2-ylmethyl)indole-3-carboxamide?
The InChIKey is BBQGQUYUBIGQSH-XIESDHNKSA-N. The full InChI is InChI=1S/C22H29ClN2O3/c1-15-5-3-9-22(27,11-15)14-24-21(26)17-13-25(12-16-6-4-10-28-16)19-8-2-7-18(23)20(17)19/h2,7-8,13,15-16,27H,3-6,9-12,14H2,1H3,(H,24,26)/t15-,16?,22-/m1/s1.
What are the key properties of 4-chloro-N-[[(1R,3R)-1-hydroxy-3-methylcyclohexyl]methyl]-1-(oxolan-2-ylmethyl)indole-3-carboxamide?
4-chloro-N-[[(1R,3R)-1-hydroxy-3-methylcyclohexyl]methyl]-1-(oxolan-2-ylmethyl)indole-3-carboxamide has a molecular weight of 404.94 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-[[(1R,3R)-1-hydroxy-3-methylcyclohexyl]methyl]-1-(oxolan-2-ylmethyl)indole-3-carboxamide is sourced from PubChem (CID 121393370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).