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

C21H26N2 — CID 91511047

IUPAC(5aS,10bR)-10-(4-propan-2-ylphenyl)-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole
SMILESCC(C)c1ccc(-c2cccc3c2[C@H]2CCNCC[C@@H]2N3)cc1
InChIInChI=1S/C21H26N2/c1-14(2)15-6-8-16(9-7-15)17-4-3-5-20-21(17)18-10-12-22-13-11-19(18)23-20/h3-9,14,18-19,22-23H,10-13H2,1-2H3/t18-,19-/m0/s1
InChIKeyHNRRIHNJSLEETC-OALUTQOASA-N
MW306.45 g/mol
LogP4.74
Rot. Bonds2

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

(5aS,10bR)-10-(4-propan-2-ylphenyl)-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole (PubChem CID 91511047) has the molecular formula C21H26N2 and a molecular weight of 306.45 g/mol. Its IUPAC name is (5aS,10bR)-10-(4-propan-2-ylphenyl)-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole.

Molecular Properties

Compound Name(5aS,10bR)-10-(4-propan-2-ylphenyl)-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole
PubChem CID91511047
Molecular FormulaC21H26N2
Molecular Weight306.45 g/mol
Exact Mass306.21
IUPAC Name(5aS,10bR)-10-(4-propan-2-ylphenyl)-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole
SMILESCC(C)c1ccc(-c2cccc3c2[C@H]2CCNCC[C@@H]2N3)cc1
InChIInChI=1S/C21H26N2/c1-14(2)15-6-8-16(9-7-15)17-4-3-5-20-21(17)18-10-12-22-13-11-19(18)23-20/h3-9,14,18-19,22-23H,10-13H2,1-2H3/t18-,19-/m0/s1
InChIKeyHNRRIHNJSLEETC-OALUTQOASA-N
XLogP4.74
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.74
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-propan-2-ylphenyl)-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole?
The IUPAC name of (5aS,10bR)-10-(4-propan-2-ylphenyl)-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole (CID 91511047) is (5aS,10bR)-10-(4-propan-2-ylphenyl)-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole.
What is the SMILES notation for (5aS,10bR)-10-(4-propan-2-ylphenyl)-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole?
The canonical SMILES for (5aS,10bR)-10-(4-propan-2-ylphenyl)-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole is CC(C)c1ccc(-c2cccc3c2[C@H]2CCNCC[C@@H]2N3)cc1.
What is the InChIKey of (5aS,10bR)-10-(4-propan-2-ylphenyl)-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole?
The InChIKey is HNRRIHNJSLEETC-OALUTQOASA-N. The full InChI is InChI=1S/C21H26N2/c1-14(2)15-6-8-16(9-7-15)17-4-3-5-20-21(17)18-10-12-22-13-11-19(18)23-20/h3-9,14,18-19,22-23H,10-13H2,1-2H3/t18-,19-/m0/s1.
What are the key properties of (5aS,10bR)-10-(4-propan-2-ylphenyl)-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole?
(5aS,10bR)-10-(4-propan-2-ylphenyl)-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole has a molecular weight of 306.45 g/mol, XLogP of 4.74, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,10bR)-10-(4-propan-2-ylphenyl)-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole is sourced from PubChem (CID 91511047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).