[3-(2-cyclohexylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N-methylcarbamate

C22H32N2O2 — CID 19021478

IUPAC[3-(2-cyclohexylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N-methylcarbamate
SMILESCNC(=O)Oc1cccc2c1CCC1C2CCN1CCC1CCCCC1
InChIInChI=1S/C22H32N2O2/c1-23-22(25)26-21-9-5-8-17-18-13-15-24(20(18)11-10-19(17)21)14-12-16-6-3-2-4-7-16/h5,8-9,16,18,20H,2-4,6-7,10-15H2,1H3,(H,23,25)
InChIKeyHUGQDDJXYKRDAL-UHFFFAOYSA-N
MW356.51 g/mol
LogP4.48
Rot. Bonds4

About [3-(2-cyclohexylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N-methylcarbamate

[3-(2-cyclohexylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N-methylcarbamate (PubChem CID 19021478) has the molecular formula C22H32N2O2 and a molecular weight of 356.51 g/mol. Its IUPAC name is [3-(2-cyclohexylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N-methylcarbamate.

Molecular Properties

Compound Name[3-(2-cyclohexylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N-methylcarbamate
PubChem CID19021478
Molecular FormulaC22H32N2O2
Molecular Weight356.51 g/mol
Exact Mass356.25
IUPAC Name[3-(2-cyclohexylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N-methylcarbamate
SMILESCNC(=O)Oc1cccc2c1CCC1C2CCN1CCC1CCCCC1
InChIInChI=1S/C22H32N2O2/c1-23-22(25)26-21-9-5-8-17-18-13-15-24(20(18)11-10-19(17)21)14-12-16-6-3-2-4-7-16/h5,8-9,16,18,20H,2-4,6-7,10-15H2,1H3,(H,23,25)
InChIKeyHUGQDDJXYKRDAL-UHFFFAOYSA-N
XLogP4.48
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(2-cyclohexylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N-methylcarbamate?
The IUPAC name of [3-(2-cyclohexylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N-methylcarbamate (CID 19021478) is [3-(2-cyclohexylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N-methylcarbamate.
What is the SMILES notation for [3-(2-cyclohexylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N-methylcarbamate?
The canonical SMILES for [3-(2-cyclohexylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N-methylcarbamate is CNC(=O)Oc1cccc2c1CCC1C2CCN1CCC1CCCCC1.
What is the InChIKey of [3-(2-cyclohexylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N-methylcarbamate?
The InChIKey is HUGQDDJXYKRDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O2/c1-23-22(25)26-21-9-5-8-17-18-13-15-24(20(18)11-10-19(17)21)14-12-16-6-3-2-4-7-16/h5,8-9,16,18,20H,2-4,6-7,10-15H2,1H3,(H,23,25).
What are the key properties of [3-(2-cyclohexylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N-methylcarbamate?
[3-(2-cyclohexylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N-methylcarbamate has a molecular weight of 356.51 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-cyclohexylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N-methylcarbamate is sourced from PubChem (CID 19021478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).