[(3aR,9bS)-3-(2-cyclohexylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl]-ethylcarbamic acid

C23H34N2O2 — CID 67780143

IUPAC[(3aR,9bS)-3-(2-cyclohexylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl]-ethylcarbamic acid
SMILESCCN(C(=O)O)c1cccc2c1CC[C@@H]1[C@H]2CCN1CCC1CCCCC1
InChIInChI=1S/C23H34N2O2/c1-2-25(23(26)27)22-10-6-9-18-19(22)11-12-21-20(18)14-16-24(21)15-13-17-7-4-3-5-8-17/h6,9-10,17,20-21H,2-5,7-8,11-16H2,1H3,(H,26,27)/t20-,21+/m0/s1
InChIKeyLWTIMMGSHYBSGP-LEWJYISDSA-N
MW370.54 g/mol
LogP5.27
Rot. Bonds5

About [(3aR,9bS)-3-(2-cyclohexylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl]-ethylcarbamic acid

[(3aR,9bS)-3-(2-cyclohexylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl]-ethylcarbamic acid (PubChem CID 67780143) has the molecular formula C23H34N2O2 and a molecular weight of 370.54 g/mol. Its IUPAC name is [(3aR,9bS)-3-(2-cyclohexylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl]-ethylcarbamic acid.

Molecular Properties

Compound Name[(3aR,9bS)-3-(2-cyclohexylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl]-ethylcarbamic acid
PubChem CID67780143
Molecular FormulaC23H34N2O2
Molecular Weight370.54 g/mol
Exact Mass370.26
IUPAC Name[(3aR,9bS)-3-(2-cyclohexylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl]-ethylcarbamic acid
SMILESCCN(C(=O)O)c1cccc2c1CC[C@@H]1[C@H]2CCN1CCC1CCCCC1
InChIInChI=1S/C23H34N2O2/c1-2-25(23(26)27)22-10-6-9-18-19(22)11-12-21-20(18)14-16-24(21)15-13-17-7-4-3-5-8-17/h6,9-10,17,20-21H,2-5,7-8,11-16H2,1H3,(H,26,27)/t20-,21+/m0/s1
InChIKeyLWTIMMGSHYBSGP-LEWJYISDSA-N
XLogP5.27
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.54
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(3aR,9bS)-3-(2-cyclohexylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl]-ethylcarbamic acid?
The IUPAC name of [(3aR,9bS)-3-(2-cyclohexylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl]-ethylcarbamic acid (CID 67780143) is [(3aR,9bS)-3-(2-cyclohexylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl]-ethylcarbamic acid.
What is the SMILES notation for [(3aR,9bS)-3-(2-cyclohexylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl]-ethylcarbamic acid?
The canonical SMILES for [(3aR,9bS)-3-(2-cyclohexylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl]-ethylcarbamic acid is CCN(C(=O)O)c1cccc2c1CC[C@@H]1[C@H]2CCN1CCC1CCCCC1.
What is the InChIKey of [(3aR,9bS)-3-(2-cyclohexylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl]-ethylcarbamic acid?
The InChIKey is LWTIMMGSHYBSGP-LEWJYISDSA-N. The full InChI is InChI=1S/C23H34N2O2/c1-2-25(23(26)27)22-10-6-9-18-19(22)11-12-21-20(18)14-16-24(21)15-13-17-7-4-3-5-8-17/h6,9-10,17,20-21H,2-5,7-8,11-16H2,1H3,(H,26,27)/t20-,21+/m0/s1.
What are the key properties of [(3aR,9bS)-3-(2-cyclohexylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl]-ethylcarbamic acid?
[(3aR,9bS)-3-(2-cyclohexylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl]-ethylcarbamic acid has a molecular weight of 370.54 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,9bS)-3-(2-cyclohexylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl]-ethylcarbamic acid is sourced from PubChem (CID 67780143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).