(5aS,10bR)-10-(4-methylphenyl)-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole

C19H22N2 — CID 91565290

IUPAC(5aS,10bR)-10-(4-methylphenyl)-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole
SMILESCc1ccc(-c2cccc3c2[C@H]2CCNCC[C@@H]2N3)cc1
InChIInChI=1S/C19H22N2/c1-13-5-7-14(8-6-13)15-3-2-4-18-19(15)16-9-11-20-12-10-17(16)21-18/h2-8,16-17,20-21H,9-12H2,1H3/t16-,17-/m0/s1
InChIKeyVBJDKRQBGKVHPU-IRXDYDNUSA-N
MW278.40 g/mol
LogP3.92
Rot. Bonds1

About (5aS,10bR)-10-(4-methylphenyl)-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole

(5aS,10bR)-10-(4-methylphenyl)-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole (PubChem CID 91565290) has the molecular formula C19H22N2 and a molecular weight of 278.40 g/mol. Its IUPAC name is (5aS,10bR)-10-(4-methylphenyl)-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole.

Molecular Properties

Compound Name(5aS,10bR)-10-(4-methylphenyl)-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole
PubChem CID91565290
Molecular FormulaC19H22N2
Molecular Weight278.40 g/mol
Exact Mass278.18
IUPAC Name(5aS,10bR)-10-(4-methylphenyl)-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole
SMILESCc1ccc(-c2cccc3c2[C@H]2CCNCC[C@@H]2N3)cc1
InChIInChI=1S/C19H22N2/c1-13-5-7-14(8-6-13)15-3-2-4-18-19(15)16-9-11-20-12-10-17(16)21-18/h2-8,16-17,20-21H,9-12H2,1H3/t16-,17-/m0/s1
InChIKeyVBJDKRQBGKVHPU-IRXDYDNUSA-N
XLogP3.92
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5aS,10bR)-10-(4-methylphenyl)-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole?
The IUPAC name of (5aS,10bR)-10-(4-methylphenyl)-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole (CID 91565290) is (5aS,10bR)-10-(4-methylphenyl)-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole.
What is the SMILES notation for (5aS,10bR)-10-(4-methylphenyl)-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole?
The canonical SMILES for (5aS,10bR)-10-(4-methylphenyl)-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole is Cc1ccc(-c2cccc3c2[C@H]2CCNCC[C@@H]2N3)cc1.
What is the InChIKey of (5aS,10bR)-10-(4-methylphenyl)-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole?
The InChIKey is VBJDKRQBGKVHPU-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H22N2/c1-13-5-7-14(8-6-13)15-3-2-4-18-19(15)16-9-11-20-12-10-17(16)21-18/h2-8,16-17,20-21H,9-12H2,1H3/t16-,17-/m0/s1.
What are the key properties of (5aS,10bR)-10-(4-methylphenyl)-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole?
(5aS,10bR)-10-(4-methylphenyl)-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole has a molecular weight of 278.40 g/mol, XLogP of 3.92, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,10bR)-10-(4-methylphenyl)-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole is sourced from PubChem (CID 91565290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).