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

C23H28N2O — CID 132599189

IUPAC(4aR,9aS)-1,9-dimethyl-4a-[(4-propan-2-ylphenyl)methyl]-4,9a-dihydro-3H-pyrido[2,3-b]indol-2-one
SMILESCC(C)c1ccc(C[C@@]23CCC(=O)N(C)[C@@H]2N(C)c2ccccc23)cc1
InChIInChI=1S/C23H28N2O/c1-16(2)18-11-9-17(10-12-18)15-23-14-13-21(26)25(4)22(23)24(3)20-8-6-5-7-19(20)23/h5-12,16,22H,13-15H2,1-4H3/t22-,23+/m0/s1
InChIKeyNKCSQBJLDHXVLQ-XZOQPEGZSA-N
MW348.49 g/mol
LogP4.32
Rot. Bonds3

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

(4aR,9aS)-1,9-dimethyl-4a-[(4-propan-2-ylphenyl)methyl]-4,9a-dihydro-3H-pyrido[2,3-b]indol-2-one (PubChem CID 132599189) has the molecular formula C23H28N2O and a molecular weight of 348.49 g/mol. Its IUPAC name is (4aR,9aS)-1,9-dimethyl-4a-[(4-propan-2-ylphenyl)methyl]-4,9a-dihydro-3H-pyrido[2,3-b]indol-2-one.

Molecular Properties

Compound Name(4aR,9aS)-1,9-dimethyl-4a-[(4-propan-2-ylphenyl)methyl]-4,9a-dihydro-3H-pyrido[2,3-b]indol-2-one
PubChem CID132599189
Molecular FormulaC23H28N2O
Molecular Weight348.49 g/mol
Exact Mass348.22
IUPAC Name(4aR,9aS)-1,9-dimethyl-4a-[(4-propan-2-ylphenyl)methyl]-4,9a-dihydro-3H-pyrido[2,3-b]indol-2-one
SMILESCC(C)c1ccc(C[C@@]23CCC(=O)N(C)[C@@H]2N(C)c2ccccc23)cc1
InChIInChI=1S/C23H28N2O/c1-16(2)18-11-9-17(10-12-18)15-23-14-13-21(26)25(4)22(23)24(3)20-8-6-5-7-19(20)23/h5-12,16,22H,13-15H2,1-4H3/t22-,23+/m0/s1
InChIKeyNKCSQBJLDHXVLQ-XZOQPEGZSA-N
XLogP4.32
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aR,9aS)-1,9-dimethyl-4a-[(4-propan-2-ylphenyl)methyl]-4,9a-dihydro-3H-pyrido[2,3-b]indol-2-one?
The IUPAC name of (4aR,9aS)-1,9-dimethyl-4a-[(4-propan-2-ylphenyl)methyl]-4,9a-dihydro-3H-pyrido[2,3-b]indol-2-one (CID 132599189) is (4aR,9aS)-1,9-dimethyl-4a-[(4-propan-2-ylphenyl)methyl]-4,9a-dihydro-3H-pyrido[2,3-b]indol-2-one.
What is the SMILES notation for (4aR,9aS)-1,9-dimethyl-4a-[(4-propan-2-ylphenyl)methyl]-4,9a-dihydro-3H-pyrido[2,3-b]indol-2-one?
The canonical SMILES for (4aR,9aS)-1,9-dimethyl-4a-[(4-propan-2-ylphenyl)methyl]-4,9a-dihydro-3H-pyrido[2,3-b]indol-2-one is CC(C)c1ccc(C[C@@]23CCC(=O)N(C)[C@@H]2N(C)c2ccccc23)cc1.
What is the InChIKey of (4aR,9aS)-1,9-dimethyl-4a-[(4-propan-2-ylphenyl)methyl]-4,9a-dihydro-3H-pyrido[2,3-b]indol-2-one?
The InChIKey is NKCSQBJLDHXVLQ-XZOQPEGZSA-N. The full InChI is InChI=1S/C23H28N2O/c1-16(2)18-11-9-17(10-12-18)15-23-14-13-21(26)25(4)22(23)24(3)20-8-6-5-7-19(20)23/h5-12,16,22H,13-15H2,1-4H3/t22-,23+/m0/s1.
What are the key properties of (4aR,9aS)-1,9-dimethyl-4a-[(4-propan-2-ylphenyl)methyl]-4,9a-dihydro-3H-pyrido[2,3-b]indol-2-one?
(4aR,9aS)-1,9-dimethyl-4a-[(4-propan-2-ylphenyl)methyl]-4,9a-dihydro-3H-pyrido[2,3-b]indol-2-one has a molecular weight of 348.49 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,9aS)-1,9-dimethyl-4a-[(4-propan-2-ylphenyl)methyl]-4,9a-dihydro-3H-pyrido[2,3-b]indol-2-one is sourced from PubChem (CID 132599189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).