(4aS,9bR)-6-methyl-N-pentyl-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indol-8-amine

C17H27N3 — CID 67183502

IUPAC(4aS,9bR)-6-methyl-N-pentyl-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indol-8-amine
SMILESCCCCCNc1cc(C)c2c(c1)[C@@H]1CNCC[C@@H]1N2
InChIInChI=1S/C17H27N3/c1-3-4-5-7-19-13-9-12(2)17-14(10-13)15-11-18-8-6-16(15)20-17/h9-10,15-16,18-20H,3-8,11H2,1-2H3/t15-,16-/m0/s1
InChIKeyYEYZYQQBDPFPTG-HOTGVXAUSA-N
MW273.42 g/mol
LogP3.47
Rot. Bonds5

About (4aS,9bR)-6-methyl-N-pentyl-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indol-8-amine

(4aS,9bR)-6-methyl-N-pentyl-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indol-8-amine (PubChem CID 67183502) has the molecular formula C17H27N3 and a molecular weight of 273.42 g/mol. Its IUPAC name is (4aS,9bR)-6-methyl-N-pentyl-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indol-8-amine.

Molecular Properties

Compound Name(4aS,9bR)-6-methyl-N-pentyl-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indol-8-amine
PubChem CID67183502
Molecular FormulaC17H27N3
Molecular Weight273.42 g/mol
Exact Mass273.22
IUPAC Name(4aS,9bR)-6-methyl-N-pentyl-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indol-8-amine
SMILESCCCCCNc1cc(C)c2c(c1)[C@@H]1CNCC[C@@H]1N2
InChIInChI=1S/C17H27N3/c1-3-4-5-7-19-13-9-12(2)17-14(10-13)15-11-18-8-6-16(15)20-17/h9-10,15-16,18-20H,3-8,11H2,1-2H3/t15-,16-/m0/s1
InChIKeyYEYZYQQBDPFPTG-HOTGVXAUSA-N
XLogP3.47
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aS,9bR)-6-methyl-N-pentyl-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indol-8-amine?
The IUPAC name of (4aS,9bR)-6-methyl-N-pentyl-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indol-8-amine (CID 67183502) is (4aS,9bR)-6-methyl-N-pentyl-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indol-8-amine.
What is the SMILES notation for (4aS,9bR)-6-methyl-N-pentyl-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indol-8-amine?
The canonical SMILES for (4aS,9bR)-6-methyl-N-pentyl-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indol-8-amine is CCCCCNc1cc(C)c2c(c1)[C@@H]1CNCC[C@@H]1N2.
What is the InChIKey of (4aS,9bR)-6-methyl-N-pentyl-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indol-8-amine?
The InChIKey is YEYZYQQBDPFPTG-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H27N3/c1-3-4-5-7-19-13-9-12(2)17-14(10-13)15-11-18-8-6-16(15)20-17/h9-10,15-16,18-20H,3-8,11H2,1-2H3/t15-,16-/m0/s1.
What are the key properties of (4aS,9bR)-6-methyl-N-pentyl-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indol-8-amine?
(4aS,9bR)-6-methyl-N-pentyl-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indol-8-amine has a molecular weight of 273.42 g/mol, XLogP of 3.47, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9bR)-6-methyl-N-pentyl-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indol-8-amine is sourced from PubChem (CID 67183502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).