(4aS,9bR)-8-(4-fluoro-2-methylanilino)-5-methyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole-6-carbonitrile

C20H21FN4 — CID 58700361

IUPAC(4aS,9bR)-8-(4-fluoro-2-methylanilino)-5-methyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole-6-carbonitrile
SMILESCc1cc(F)ccc1Nc1cc(C#N)c2c(c1)[C@@H]1CNCC[C@@H]1N2C
InChIInChI=1S/C20H21FN4/c1-12-7-14(21)3-4-18(12)24-15-8-13(10-22)20-16(9-15)17-11-23-6-5-19(17)25(20)2/h3-4,7-9,17,19,23-24H,5-6,11H2,1-2H3/t17-,19-/m0/s1
InChIKeySTMVUVQWRXSODC-HKUYNNGSSA-N
MW336.41 g/mol
LogP3.64
Rot. Bonds2

About (4aS,9bR)-8-(4-fluoro-2-methylanilino)-5-methyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole-6-carbonitrile

(4aS,9bR)-8-(4-fluoro-2-methylanilino)-5-methyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole-6-carbonitrile (PubChem CID 58700361) has the molecular formula C20H21FN4 and a molecular weight of 336.41 g/mol. Its IUPAC name is (4aS,9bR)-8-(4-fluoro-2-methylanilino)-5-methyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole-6-carbonitrile.

Molecular Properties

Compound Name(4aS,9bR)-8-(4-fluoro-2-methylanilino)-5-methyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole-6-carbonitrile
PubChem CID58700361
Molecular FormulaC20H21FN4
Molecular Weight336.41 g/mol
Exact Mass336.18
IUPAC Name(4aS,9bR)-8-(4-fluoro-2-methylanilino)-5-methyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole-6-carbonitrile
SMILESCc1cc(F)ccc1Nc1cc(C#N)c2c(c1)[C@@H]1CNCC[C@@H]1N2C
InChIInChI=1S/C20H21FN4/c1-12-7-14(21)3-4-18(12)24-15-8-13(10-22)20-16(9-15)17-11-23-6-5-19(17)25(20)2/h3-4,7-9,17,19,23-24H,5-6,11H2,1-2H3/t17-,19-/m0/s1
InChIKeySTMVUVQWRXSODC-HKUYNNGSSA-N
XLogP3.64
TPSA51.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aS,9bR)-8-(4-fluoro-2-methylanilino)-5-methyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole-6-carbonitrile?
The IUPAC name of (4aS,9bR)-8-(4-fluoro-2-methylanilino)-5-methyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole-6-carbonitrile (CID 58700361) is (4aS,9bR)-8-(4-fluoro-2-methylanilino)-5-methyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole-6-carbonitrile.
What is the SMILES notation for (4aS,9bR)-8-(4-fluoro-2-methylanilino)-5-methyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole-6-carbonitrile?
The canonical SMILES for (4aS,9bR)-8-(4-fluoro-2-methylanilino)-5-methyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole-6-carbonitrile is Cc1cc(F)ccc1Nc1cc(C#N)c2c(c1)[C@@H]1CNCC[C@@H]1N2C.
What is the InChIKey of (4aS,9bR)-8-(4-fluoro-2-methylanilino)-5-methyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole-6-carbonitrile?
The InChIKey is STMVUVQWRXSODC-HKUYNNGSSA-N. The full InChI is InChI=1S/C20H21FN4/c1-12-7-14(21)3-4-18(12)24-15-8-13(10-22)20-16(9-15)17-11-23-6-5-19(17)25(20)2/h3-4,7-9,17,19,23-24H,5-6,11H2,1-2H3/t17-,19-/m0/s1.
What are the key properties of (4aS,9bR)-8-(4-fluoro-2-methylanilino)-5-methyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole-6-carbonitrile?
(4aS,9bR)-8-(4-fluoro-2-methylanilino)-5-methyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole-6-carbonitrile has a molecular weight of 336.41 g/mol, XLogP of 3.64, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9bR)-8-(4-fluoro-2-methylanilino)-5-methyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole-6-carbonitrile is sourced from PubChem (CID 58700361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).