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

C23H34N2O2 — CID 154307324

IUPAC[(3aS,9bS)-3-(2-cyclohexylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl]methyl-methylcarbamic acid
SMILESCN(Cc1cccc2c1CC[C@H]1[C@H]2CCN1CCC1CCCCC1)C(=O)O
InChIInChI=1S/C23H34N2O2/c1-24(23(26)27)16-18-8-5-9-20-19(18)10-11-22-21(20)13-15-25(22)14-12-17-6-3-2-4-7-17/h5,8-9,17,21-22H,2-4,6-7,10-16H2,1H3,(H,26,27)/t21-,22-/m0/s1
InChIKeyYNZFSOVHUUFVKH-VXKWHMMOSA-N
MW370.54 g/mol
LogP4.87
Rot. Bonds5

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

[(3aS,9bS)-3-(2-cyclohexylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl]methyl-methylcarbamic acid (PubChem CID 154307324) has the molecular formula C23H34N2O2 and a molecular weight of 370.54 g/mol. Its IUPAC name is [(3aS,9bS)-3-(2-cyclohexylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl]methyl-methylcarbamic acid.

Molecular Properties

Compound Name[(3aS,9bS)-3-(2-cyclohexylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl]methyl-methylcarbamic acid
PubChem CID154307324
Molecular FormulaC23H34N2O2
Molecular Weight370.54 g/mol
Exact Mass370.26
IUPAC Name[(3aS,9bS)-3-(2-cyclohexylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl]methyl-methylcarbamic acid
SMILESCN(Cc1cccc2c1CC[C@H]1[C@H]2CCN1CCC1CCCCC1)C(=O)O
InChIInChI=1S/C23H34N2O2/c1-24(23(26)27)16-18-8-5-9-20-19(18)10-11-22-21(20)13-15-25(22)14-12-17-6-3-2-4-7-17/h5,8-9,17,21-22H,2-4,6-7,10-16H2,1H3,(H,26,27)/t21-,22-/m0/s1
InChIKeyYNZFSOVHUUFVKH-VXKWHMMOSA-N
XLogP4.87
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(3aS,9bS)-3-(2-cyclohexylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl]methyl-methylcarbamic acid?
The IUPAC name of [(3aS,9bS)-3-(2-cyclohexylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl]methyl-methylcarbamic acid (CID 154307324) is [(3aS,9bS)-3-(2-cyclohexylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl]methyl-methylcarbamic acid.
What is the SMILES notation for [(3aS,9bS)-3-(2-cyclohexylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl]methyl-methylcarbamic acid?
The canonical SMILES for [(3aS,9bS)-3-(2-cyclohexylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl]methyl-methylcarbamic acid is CN(Cc1cccc2c1CC[C@H]1[C@H]2CCN1CCC1CCCCC1)C(=O)O.
What is the InChIKey of [(3aS,9bS)-3-(2-cyclohexylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl]methyl-methylcarbamic acid?
The InChIKey is YNZFSOVHUUFVKH-VXKWHMMOSA-N. The full InChI is InChI=1S/C23H34N2O2/c1-24(23(26)27)16-18-8-5-9-20-19(18)10-11-22-21(20)13-15-25(22)14-12-17-6-3-2-4-7-17/h5,8-9,17,21-22H,2-4,6-7,10-16H2,1H3,(H,26,27)/t21-,22-/m0/s1.
What are the key properties of [(3aS,9bS)-3-(2-cyclohexylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl]methyl-methylcarbamic acid?
[(3aS,9bS)-3-(2-cyclohexylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl]methyl-methylcarbamic acid has a molecular weight of 370.54 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,9bS)-3-(2-cyclohexylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl]methyl-methylcarbamic acid is sourced from PubChem (CID 154307324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).