(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

C17H24ClN3 — CID 142913541

IUPAC(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
SMILESCC/C(Nc1cc(C)c2c(c1)C1CNCC[C@@H]1N2)=C(\C)Cl
InChIInChI=1S/C17H24ClN3/c1-4-15(11(3)18)20-12-7-10(2)17-13(8-12)14-9-19-6-5-16(14)21-17/h7-8,14,16,19-21H,4-6,9H2,1-3H3/b15-11-/t14?,16-/m0/s1
InChIKeyFEKYBMYEFAQQKS-PDNGFPHKSA-N
MW305.85 g/mol
LogP4.16
Rot. Bonds3

About (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

(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 (PubChem CID 142913541) has the molecular formula C17H24ClN3 and a molecular weight of 305.85 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID142913541
Molecular FormulaC17H24ClN3
Molecular Weight305.85 g/mol
Exact Mass305.17
IUPAC Name(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
SMILESCC/C(Nc1cc(C)c2c(c1)C1CNCC[C@@H]1N2)=C(\C)Cl
InChIInChI=1S/C17H24ClN3/c1-4-15(11(3)18)20-12-7-10(2)17-13(8-12)14-9-19-6-5-16(14)21-17/h7-8,14,16,19-21H,4-6,9H2,1-3H3/b15-11-/t14?,16-/m0/s1
InChIKeyFEKYBMYEFAQQKS-PDNGFPHKSA-N
XLogP4.16
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.85
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(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
(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
9-chloro-6-methyl-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole
CID 69438321
(4aS)-8-(2-methoxyanilino)-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole-6-carbonitrile
CID 69324802
8-(2,4-dichlorophenyl)-6-methylsulfanyl-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole
CID 10133417
N-(4-bromo-3,5-dimethylphenyl)-3-pyrrolidin-3-ylpropanamide
CID 107574186
N-(4-methoxy-3,5-dimethylphenyl)pyrrolidine-3-carboxamide
CID 115159403
(4aR,9bR)-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole
CID 11805243
N-(4-methyl-3-piperidin-4-ylphenyl)cyclopropanecarboxamide
CID 86235737
2,3-dimethyl-5-(pyrrolidine-3-carbonylamino)benzoic acid
CID 55142915
4-[(3,5-dichlorophenyl)methoxy]-3-(4-fluoro-2-methylphenyl)piperidine
CID 69336383

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC/C(Nc1cc(C)c2c(c1)C1CNCC[C@@H]1N2)=C(\C)Cl.
What is the InChIKey of (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?
The InChIKey is FEKYBMYEFAQQKS-PDNGFPHKSA-N. The full InChI is InChI=1S/C17H24ClN3/c1-4-15(11(3)18)20-12-7-10(2)17-13(8-12)14-9-19-6-5-16(14)21-17/h7-8,14,16,19-21H,4-6,9H2,1-3H3/b15-11-/t14?,16-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 305.85 g/mol, XLogP of 4.16, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 142913541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).