(4aS,9aR)-1-benzyl-9-methyl-4a-phenyl-4,9a-dihydro-3H-pyrido[2,3-b]indol-2-one

C25H24N2O — CID 134945963

IUPAC(4aS,9aR)-1-benzyl-9-methyl-4a-phenyl-4,9a-dihydro-3H-pyrido[2,3-b]indol-2-one
SMILESCN1c2ccccc2[C@@]2(c3ccccc3)CCC(=O)N(Cc3ccccc3)[C@@H]12
InChIInChI=1S/C25H24N2O/c1-26-22-15-9-8-14-21(22)25(20-12-6-3-7-13-20)17-16-23(28)27(24(25)26)18-19-10-4-2-5-11-19/h2-15,24H,16-18H2,1H3/t24-,25+/m1/s1
InChIKeyNIQORVCCCVYIGN-RPBOFIJWSA-N
MW368.48 g/mol
LogP4.57
Rot. Bonds3

About (4aS,9aR)-1-benzyl-9-methyl-4a-phenyl-4,9a-dihydro-3H-pyrido[2,3-b]indol-2-one

(4aS,9aR)-1-benzyl-9-methyl-4a-phenyl-4,9a-dihydro-3H-pyrido[2,3-b]indol-2-one (PubChem CID 134945963) has the molecular formula C25H24N2O and a molecular weight of 368.48 g/mol. Its IUPAC name is (4aS,9aR)-1-benzyl-9-methyl-4a-phenyl-4,9a-dihydro-3H-pyrido[2,3-b]indol-2-one.

Molecular Properties

Compound Name(4aS,9aR)-1-benzyl-9-methyl-4a-phenyl-4,9a-dihydro-3H-pyrido[2,3-b]indol-2-one
PubChem CID134945963
Molecular FormulaC25H24N2O
Molecular Weight368.48 g/mol
Exact Mass368.19
IUPAC Name(4aS,9aR)-1-benzyl-9-methyl-4a-phenyl-4,9a-dihydro-3H-pyrido[2,3-b]indol-2-one
SMILESCN1c2ccccc2[C@@]2(c3ccccc3)CCC(=O)N(Cc3ccccc3)[C@@H]12
InChIInChI=1S/C25H24N2O/c1-26-22-15-9-8-14-21(22)25(20-12-6-3-7-13-20)17-16-23(28)27(24(25)26)18-19-10-4-2-5-11-19/h2-15,24H,16-18H2,1H3/t24-,25+/m1/s1
InChIKeyNIQORVCCCVYIGN-RPBOFIJWSA-N
XLogP4.57
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,9aR)-1-benzyl-9-methyl-4a-phenyl-4,9a-dihydro-3H-pyrido[2,3-b]indol-2-one?
The IUPAC name of (4aS,9aR)-1-benzyl-9-methyl-4a-phenyl-4,9a-dihydro-3H-pyrido[2,3-b]indol-2-one (CID 134945963) is (4aS,9aR)-1-benzyl-9-methyl-4a-phenyl-4,9a-dihydro-3H-pyrido[2,3-b]indol-2-one.
What is the SMILES notation for (4aS,9aR)-1-benzyl-9-methyl-4a-phenyl-4,9a-dihydro-3H-pyrido[2,3-b]indol-2-one?
The canonical SMILES for (4aS,9aR)-1-benzyl-9-methyl-4a-phenyl-4,9a-dihydro-3H-pyrido[2,3-b]indol-2-one is CN1c2ccccc2[C@@]2(c3ccccc3)CCC(=O)N(Cc3ccccc3)[C@@H]12.
What is the InChIKey of (4aS,9aR)-1-benzyl-9-methyl-4a-phenyl-4,9a-dihydro-3H-pyrido[2,3-b]indol-2-one?
The InChIKey is NIQORVCCCVYIGN-RPBOFIJWSA-N. The full InChI is InChI=1S/C25H24N2O/c1-26-22-15-9-8-14-21(22)25(20-12-6-3-7-13-20)17-16-23(28)27(24(25)26)18-19-10-4-2-5-11-19/h2-15,24H,16-18H2,1H3/t24-,25+/m1/s1.
What are the key properties of (4aS,9aR)-1-benzyl-9-methyl-4a-phenyl-4,9a-dihydro-3H-pyrido[2,3-b]indol-2-one?
(4aS,9aR)-1-benzyl-9-methyl-4a-phenyl-4,9a-dihydro-3H-pyrido[2,3-b]indol-2-one has a molecular weight of 368.48 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aR)-1-benzyl-9-methyl-4a-phenyl-4,9a-dihydro-3H-pyrido[2,3-b]indol-2-one is sourced from PubChem (CID 134945963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).