(5aS)-N-[(Z)-1-methoxyprop-1-en-2-yl]-7-methyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indol-9-amine

C17H25N3O — CID 142913553

IUPAC(5aS)-N-[(Z)-1-methoxyprop-1-en-2-yl]-7-methyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indol-9-amine
SMILESCO/C=C(/C)Nc1cc(C)c2c(c1)C1CCNCC[C@@H]1N2
InChIInChI=1S/C17H25N3O/c1-11-8-13(19-12(2)10-21-3)9-15-14-4-6-18-7-5-16(14)20-17(11)15/h8-10,14,16,18-20H,4-7H2,1-3H3/b12-10-/t14?,16-/m0/s1
InChIKeyPWSUTDRAFGFVNR-CRVQQKGWSA-N
MW287.41 g/mol
LogP3.18
Rot. Bonds3

About (5aS)-N-[(Z)-1-methoxyprop-1-en-2-yl]-7-methyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indol-9-amine

(5aS)-N-[(Z)-1-methoxyprop-1-en-2-yl]-7-methyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indol-9-amine (PubChem CID 142913553) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is (5aS)-N-[(Z)-1-methoxyprop-1-en-2-yl]-7-methyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indol-9-amine.

Molecular Properties

Compound Name(5aS)-N-[(Z)-1-methoxyprop-1-en-2-yl]-7-methyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indol-9-amine
PubChem CID142913553
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name(5aS)-N-[(Z)-1-methoxyprop-1-en-2-yl]-7-methyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indol-9-amine
SMILESCO/C=C(/C)Nc1cc(C)c2c(c1)C1CCNCC[C@@H]1N2
InChIInChI=1S/C17H25N3O/c1-11-8-13(19-12(2)10-21-3)9-15-14-4-6-18-7-5-16(14)20-17(11)15/h8-10,14,16,18-20H,4-7H2,1-3H3/b12-10-/t14?,16-/m0/s1
InChIKeyPWSUTDRAFGFVNR-CRVQQKGWSA-N
XLogP3.18
TPSA45.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze (5aS)-N-[(Z)-1-methoxyprop-1-en-2-yl]-7-methyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indol-9-amine with MolForge

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Launch Full Analysis

Related Compounds

(4aS)-N-[(Z)-2-chloropent-2-en-3-yl]-6-methyl-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indol-8-amine
CID 142913541
(4aS)-N-[(Z)-4-fluorohex-3-en-3-yl]-6-methyl-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indol-8-amine
CID 142913585
(4aS,9bR)-6-methyl-N-pentyl-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indol-8-amine
CID 67183502
4-[(Z)-1-(4-fluorophenyl)-2-methoxyethenyl]piperidine
CID 54767091
N-(4-methoxy-3,5-dimethylphenyl)pyrrolidine-3-carboxamide
CID 115159403
2-chloro-4-methyl-5-piperidin-4-ylphenol
CID 84790670
N-(4-methyl-3-piperidin-4-ylphenyl)cyclopropanecarboxamide
CID 86235737
4-(2-methoxy-1-phenylethenyl)piperidine
CID 67125303
(4aS)-8-(2-methoxyanilino)-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole-6-carbonitrile
CID 69324802
4-[(Z)-2-methoxy-1-phenylethenyl]piperidine;hydrochloride
CID 67125301
4-(4-chloro-2-methoxy-5-methylphenyl)piperidine
CID 83392391
4-(4,5-dichloro-2-methylphenyl)piperidine
CID 84802563

Frequently Asked Questions

What is the IUPAC name of (5aS)-N-[(Z)-1-methoxyprop-1-en-2-yl]-7-methyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indol-9-amine?
The IUPAC name of (5aS)-N-[(Z)-1-methoxyprop-1-en-2-yl]-7-methyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indol-9-amine (CID 142913553) is (5aS)-N-[(Z)-1-methoxyprop-1-en-2-yl]-7-methyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indol-9-amine.
What is the SMILES notation for (5aS)-N-[(Z)-1-methoxyprop-1-en-2-yl]-7-methyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indol-9-amine?
The canonical SMILES for (5aS)-N-[(Z)-1-methoxyprop-1-en-2-yl]-7-methyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indol-9-amine is CO/C=C(/C)Nc1cc(C)c2c(c1)C1CCNCC[C@@H]1N2.
What is the InChIKey of (5aS)-N-[(Z)-1-methoxyprop-1-en-2-yl]-7-methyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indol-9-amine?
The InChIKey is PWSUTDRAFGFVNR-CRVQQKGWSA-N. The full InChI is InChI=1S/C17H25N3O/c1-11-8-13(19-12(2)10-21-3)9-15-14-4-6-18-7-5-16(14)20-17(11)15/h8-10,14,16,18-20H,4-7H2,1-3H3/b12-10-/t14?,16-/m0/s1.
What are the key properties of (5aS)-N-[(Z)-1-methoxyprop-1-en-2-yl]-7-methyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indol-9-amine?
(5aS)-N-[(Z)-1-methoxyprop-1-en-2-yl]-7-methyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indol-9-amine has a molecular weight of 287.41 g/mol, XLogP of 3.18, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS)-N-[(Z)-1-methoxyprop-1-en-2-yl]-7-methyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indol-9-amine is sourced from PubChem (CID 142913553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).