(4aS,9bR)-2-benzyl-5-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole

C24H24N2 — CID 13014390

IUPAC(4aS,9bR)-2-benzyl-5-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
SMILESc1ccc(CN2CC[C@H]3[C@@H](C2)c2ccccc2N3c2ccccc2)cc1
InChIInChI=1S/C24H24N2/c1-3-9-19(10-4-1)17-25-16-15-24-22(18-25)21-13-7-8-14-23(21)26(24)20-11-5-2-6-12-20/h1-14,22,24H,15-18H2/t22-,24-/m0/s1
InChIKeyOZKIVMASBYKQNB-UPVQGACJSA-N
MW340.47 g/mol
LogP5.20
Rot. Bonds3

About (4aS,9bR)-2-benzyl-5-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole

(4aS,9bR)-2-benzyl-5-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole (PubChem CID 13014390) has the molecular formula C24H24N2 and a molecular weight of 340.47 g/mol. Its IUPAC name is (4aS,9bR)-2-benzyl-5-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name(4aS,9bR)-2-benzyl-5-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
PubChem CID13014390
Molecular FormulaC24H24N2
Molecular Weight340.47 g/mol
Exact Mass340.19
IUPAC Name(4aS,9bR)-2-benzyl-5-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
SMILESc1ccc(CN2CC[C@H]3[C@@H](C2)c2ccccc2N3c2ccccc2)cc1
InChIInChI=1S/C24H24N2/c1-3-9-19(10-4-1)17-25-16-15-24-22(18-25)21-13-7-8-14-23(21)26(24)20-11-5-2-6-12-20/h1-14,22,24H,15-18H2/t22-,24-/m0/s1
InChIKeyOZKIVMASBYKQNB-UPVQGACJSA-N
XLogP5.20
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.47
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,9bR)-2-benzyl-5-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole?
The IUPAC name of (4aS,9bR)-2-benzyl-5-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole (CID 13014390) is (4aS,9bR)-2-benzyl-5-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for (4aS,9bR)-2-benzyl-5-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for (4aS,9bR)-2-benzyl-5-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole is c1ccc(CN2CC[C@H]3[C@@H](C2)c2ccccc2N3c2ccccc2)cc1.
What is the InChIKey of (4aS,9bR)-2-benzyl-5-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole?
The InChIKey is OZKIVMASBYKQNB-UPVQGACJSA-N. The full InChI is InChI=1S/C24H24N2/c1-3-9-19(10-4-1)17-25-16-15-24-22(18-25)21-13-7-8-14-23(21)26(24)20-11-5-2-6-12-20/h1-14,22,24H,15-18H2/t22-,24-/m0/s1.
What are the key properties of (4aS,9bR)-2-benzyl-5-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole?
(4aS,9bR)-2-benzyl-5-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole has a molecular weight of 340.47 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9bR)-2-benzyl-5-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 13014390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).