(4aS)-8-(2-methoxyanilino)-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole-6-carbonitrile

C19H20N4O — CID 69324802

IUPAC(4aS)-8-(2-methoxyanilino)-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole-6-carbonitrile
SMILESCOc1ccccc1Nc1cc(C#N)c2c(c1)C1CNCC[C@@H]1N2
InChIInChI=1S/C19H20N4O/c1-24-18-5-3-2-4-17(18)22-13-8-12(10-20)19-14(9-13)15-11-21-7-6-16(15)23-19/h2-5,8-9,15-16,21-23H,6-7,11H2,1H3/t15?,16-/m0/s1
InChIKeyOLJJHZUOYHIRLK-LYKKTTPLSA-N
MW320.40 g/mol
LogP3.18
Rot. Bonds3

About (4aS)-8-(2-methoxyanilino)-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole-6-carbonitrile

(4aS)-8-(2-methoxyanilino)-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole-6-carbonitrile (PubChem CID 69324802) has the molecular formula C19H20N4O and a molecular weight of 320.40 g/mol. Its IUPAC name is (4aS)-8-(2-methoxyanilino)-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole-6-carbonitrile.

Molecular Properties

Compound Name(4aS)-8-(2-methoxyanilino)-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole-6-carbonitrile
PubChem CID69324802
Molecular FormulaC19H20N4O
Molecular Weight320.40 g/mol
Exact Mass320.16
IUPAC Name(4aS)-8-(2-methoxyanilino)-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole-6-carbonitrile
SMILESCOc1ccccc1Nc1cc(C#N)c2c(c1)C1CNCC[C@@H]1N2
InChIInChI=1S/C19H20N4O/c1-24-18-5-3-2-4-17(18)22-13-8-12(10-20)19-14(9-13)15-11-21-7-6-16(15)23-19/h2-5,8-9,15-16,21-23H,6-7,11H2,1H3/t15?,16-/m0/s1
InChIKeyOLJJHZUOYHIRLK-LYKKTTPLSA-N
XLogP3.18
TPSA69.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aS)-8-(2-methoxyanilino)-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole-6-carbonitrile?
The IUPAC name of (4aS)-8-(2-methoxyanilino)-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole-6-carbonitrile (CID 69324802) is (4aS)-8-(2-methoxyanilino)-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole-6-carbonitrile.
What is the SMILES notation for (4aS)-8-(2-methoxyanilino)-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole-6-carbonitrile?
The canonical SMILES for (4aS)-8-(2-methoxyanilino)-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole-6-carbonitrile is COc1ccccc1Nc1cc(C#N)c2c(c1)C1CNCC[C@@H]1N2.
What is the InChIKey of (4aS)-8-(2-methoxyanilino)-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole-6-carbonitrile?
The InChIKey is OLJJHZUOYHIRLK-LYKKTTPLSA-N. The full InChI is InChI=1S/C19H20N4O/c1-24-18-5-3-2-4-17(18)22-13-8-12(10-20)19-14(9-13)15-11-21-7-6-16(15)23-19/h2-5,8-9,15-16,21-23H,6-7,11H2,1H3/t15?,16-/m0/s1.
What are the key properties of (4aS)-8-(2-methoxyanilino)-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole-6-carbonitrile?
(4aS)-8-(2-methoxyanilino)-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole-6-carbonitrile has a molecular weight of 320.40 g/mol, XLogP of 3.18, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-8-(2-methoxyanilino)-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole-6-carbonitrile is sourced from PubChem (CID 69324802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).