(4S)-2-methyl-5-oxo-4-(4-propan-2-ylphenyl)-1,4-dihydroindeno[1,2-b]pyridine-3-carbonitrile

C23H20N2O — CID 946895

IUPAC(4S)-2-methyl-5-oxo-4-(4-propan-2-ylphenyl)-1,4-dihydroindeno[1,2-b]pyridine-3-carbonitrile
SMILESCC1=C(C#N)[C@H](c2ccc(C(C)C)cc2)C2=C(N1)c1ccccc1C2=O
InChIInChI=1S/C23H20N2O/c1-13(2)15-8-10-16(11-9-15)20-19(12-24)14(3)25-22-17-6-4-5-7-18(17)23(26)21(20)22/h4-11,13,20,25H,1-3H3/t20-/m0/s1
InChIKeyVMJIBEQBRRMOKJ-FQEVSTJZSA-N
MW340.43 g/mol
LogP4.90
Rot. Bonds2

About (4S)-2-methyl-5-oxo-4-(4-propan-2-ylphenyl)-1,4-dihydroindeno[1,2-b]pyridine-3-carbonitrile

(4S)-2-methyl-5-oxo-4-(4-propan-2-ylphenyl)-1,4-dihydroindeno[1,2-b]pyridine-3-carbonitrile (PubChem CID 946895) has the molecular formula C23H20N2O and a molecular weight of 340.43 g/mol. Its IUPAC name is (4S)-2-methyl-5-oxo-4-(4-propan-2-ylphenyl)-1,4-dihydroindeno[1,2-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-methyl-5-oxo-4-(4-propan-2-ylphenyl)-1,4-dihydroindeno[1,2-b]pyridine-3-carbonitrile
PubChem CID946895
Molecular FormulaC23H20N2O
Molecular Weight340.43 g/mol
Exact Mass340.16
IUPAC Name(4S)-2-methyl-5-oxo-4-(4-propan-2-ylphenyl)-1,4-dihydroindeno[1,2-b]pyridine-3-carbonitrile
SMILESCC1=C(C#N)[C@H](c2ccc(C(C)C)cc2)C2=C(N1)c1ccccc1C2=O
InChIInChI=1S/C23H20N2O/c1-13(2)15-8-10-16(11-9-15)20-19(12-24)14(3)25-22-17-6-4-5-7-18(17)23(26)21(20)22/h4-11,13,20,25H,1-3H3/t20-/m0/s1
InChIKeyVMJIBEQBRRMOKJ-FQEVSTJZSA-N
XLogP4.90
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dhp_keto_A(9)', 'substructure': 'N/A'}

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Related Compounds

4-(4-bromophenyl)-2-methyl-5,6-dioxo-1,4-dihydrobenzo[h]quinoline-3-carbonitrile
CID 122214245
4-(3-bromophenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carbonitrile
CID 3554989
(4S)-2-methyl-5-oxo-4-(3-phenylmethoxyphenyl)-1,4-dihydroindeno[1,2-b]pyridine-3-carbonitrile
CID 32641017
12-(4-methoxyphenyl)-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene-10,14-dione
CID 21177329
2-amino-5-oxo-4-phenyl-4H-indeno[1,2-b]pyran-3-carbonitrile
CID 5062571
(4S)-2-amino-4-(4-methylphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
CID 28611929
(4R)-2-amino-4-(4-methylphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
CID 92652790
(4R)-4-(4-chlorophenyl)-2-methyl-5,5-dioxo-1,4-dihydro-[1]benzothiolo[3,2-b]pyridine-3-carbonitrile
CID 1215128
methyl (4R)-4-(4-methoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 999830
2-methyl-5,5-dioxo-4-phenyl-1,4-dihydro-[1]benzothiolo[3,2-b]pyridine-3-carbonitrile
CID 5188219
2-amino-7,7-dimethyl-5-oxo-4-(4-propan-2-ylphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 2839513
(4S)-2-methylsulfanyl-5-oxo-4-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 699885

Frequently Asked Questions

What is the IUPAC name of (4S)-2-methyl-5-oxo-4-(4-propan-2-ylphenyl)-1,4-dihydroindeno[1,2-b]pyridine-3-carbonitrile?
The IUPAC name of (4S)-2-methyl-5-oxo-4-(4-propan-2-ylphenyl)-1,4-dihydroindeno[1,2-b]pyridine-3-carbonitrile (CID 946895) is (4S)-2-methyl-5-oxo-4-(4-propan-2-ylphenyl)-1,4-dihydroindeno[1,2-b]pyridine-3-carbonitrile.
What is the SMILES notation for (4S)-2-methyl-5-oxo-4-(4-propan-2-ylphenyl)-1,4-dihydroindeno[1,2-b]pyridine-3-carbonitrile?
The canonical SMILES for (4S)-2-methyl-5-oxo-4-(4-propan-2-ylphenyl)-1,4-dihydroindeno[1,2-b]pyridine-3-carbonitrile is CC1=C(C#N)[C@H](c2ccc(C(C)C)cc2)C2=C(N1)c1ccccc1C2=O.
What is the InChIKey of (4S)-2-methyl-5-oxo-4-(4-propan-2-ylphenyl)-1,4-dihydroindeno[1,2-b]pyridine-3-carbonitrile?
The InChIKey is VMJIBEQBRRMOKJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H20N2O/c1-13(2)15-8-10-16(11-9-15)20-19(12-24)14(3)25-22-17-6-4-5-7-18(17)23(26)21(20)22/h4-11,13,20,25H,1-3H3/t20-/m0/s1.
What are the key properties of (4S)-2-methyl-5-oxo-4-(4-propan-2-ylphenyl)-1,4-dihydroindeno[1,2-b]pyridine-3-carbonitrile?
(4S)-2-methyl-5-oxo-4-(4-propan-2-ylphenyl)-1,4-dihydroindeno[1,2-b]pyridine-3-carbonitrile has a molecular weight of 340.43 g/mol, XLogP of 4.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-methyl-5-oxo-4-(4-propan-2-ylphenyl)-1,4-dihydroindeno[1,2-b]pyridine-3-carbonitrile is sourced from PubChem (CID 946895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).