4-chloro-N-[[(1S,3S)-3-ethenyl-1-hydroxycyclohexyl]methyl]-1-(2-methoxyethyl)indole-3-carboxamide

C21H27ClN2O3 — CID 138752531

IUPAC4-chloro-N-[[(1S,3S)-3-ethenyl-1-hydroxycyclohexyl]methyl]-1-(2-methoxyethyl)indole-3-carboxamide
SMILESC=C[C@H]1CCC[C@@](O)(CNC(=O)c2cn(CCOC)c3cccc(Cl)c23)C1
InChIInChI=1S/C21H27ClN2O3/c1-3-15-6-5-9-21(26,12-15)14-23-20(25)16-13-24(10-11-27-2)18-8-4-7-17(22)19(16)18/h3-4,7-8,13,15,26H,1,5-6,9-12,14H2,2H3,(H,23,25)/t15-,21-/m0/s1
InChIKeyAOZKEKPZTGJSBG-BTYIYWSLSA-N
MW390.91 g/mol
LogP3.78
Rot. Bonds7

About 4-chloro-N-[[(1S,3S)-3-ethenyl-1-hydroxycyclohexyl]methyl]-1-(2-methoxyethyl)indole-3-carboxamide

4-chloro-N-[[(1S,3S)-3-ethenyl-1-hydroxycyclohexyl]methyl]-1-(2-methoxyethyl)indole-3-carboxamide (PubChem CID 138752531) has the molecular formula C21H27ClN2O3 and a molecular weight of 390.91 g/mol. Its IUPAC name is 4-chloro-N-[[(1S,3S)-3-ethenyl-1-hydroxycyclohexyl]methyl]-1-(2-methoxyethyl)indole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[[(1S,3S)-3-ethenyl-1-hydroxycyclohexyl]methyl]-1-(2-methoxyethyl)indole-3-carboxamide
PubChem CID138752531
Molecular FormulaC21H27ClN2O3
Molecular Weight390.91 g/mol
Exact Mass390.17
IUPAC Name4-chloro-N-[[(1S,3S)-3-ethenyl-1-hydroxycyclohexyl]methyl]-1-(2-methoxyethyl)indole-3-carboxamide
SMILESC=C[C@H]1CCC[C@@](O)(CNC(=O)c2cn(CCOC)c3cccc(Cl)c23)C1
InChIInChI=1S/C21H27ClN2O3/c1-3-15-6-5-9-21(26,12-15)14-23-20(25)16-13-24(10-11-27-2)18-8-4-7-17(22)19(16)18/h3-4,7-8,13,15,26H,1,5-6,9-12,14H2,2H3,(H,23,25)/t15-,21-/m0/s1
InChIKeyAOZKEKPZTGJSBG-BTYIYWSLSA-N
XLogP3.78
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.91
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[(1S,3S)-3-ethenyl-1-hydroxycyclohexyl]methyl]-1-(2-methoxyethyl)indole-3-carboxamide?
The IUPAC name of 4-chloro-N-[[(1S,3S)-3-ethenyl-1-hydroxycyclohexyl]methyl]-1-(2-methoxyethyl)indole-3-carboxamide (CID 138752531) is 4-chloro-N-[[(1S,3S)-3-ethenyl-1-hydroxycyclohexyl]methyl]-1-(2-methoxyethyl)indole-3-carboxamide.
What is the SMILES notation for 4-chloro-N-[[(1S,3S)-3-ethenyl-1-hydroxycyclohexyl]methyl]-1-(2-methoxyethyl)indole-3-carboxamide?
The canonical SMILES for 4-chloro-N-[[(1S,3S)-3-ethenyl-1-hydroxycyclohexyl]methyl]-1-(2-methoxyethyl)indole-3-carboxamide is C=C[C@H]1CCC[C@@](O)(CNC(=O)c2cn(CCOC)c3cccc(Cl)c23)C1.
What is the InChIKey of 4-chloro-N-[[(1S,3S)-3-ethenyl-1-hydroxycyclohexyl]methyl]-1-(2-methoxyethyl)indole-3-carboxamide?
The InChIKey is AOZKEKPZTGJSBG-BTYIYWSLSA-N. The full InChI is InChI=1S/C21H27ClN2O3/c1-3-15-6-5-9-21(26,12-15)14-23-20(25)16-13-24(10-11-27-2)18-8-4-7-17(22)19(16)18/h3-4,7-8,13,15,26H,1,5-6,9-12,14H2,2H3,(H,23,25)/t15-,21-/m0/s1.
What are the key properties of 4-chloro-N-[[(1S,3S)-3-ethenyl-1-hydroxycyclohexyl]methyl]-1-(2-methoxyethyl)indole-3-carboxamide?
4-chloro-N-[[(1S,3S)-3-ethenyl-1-hydroxycyclohexyl]methyl]-1-(2-methoxyethyl)indole-3-carboxamide has a molecular weight of 390.91 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[(1S,3S)-3-ethenyl-1-hydroxycyclohexyl]methyl]-1-(2-methoxyethyl)indole-3-carboxamide is sourced from PubChem (CID 138752531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).