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

C27H20N2O2 — CID 32641017

IUPAC(4S)-2-methyl-5-oxo-4-(3-phenylmethoxyphenyl)-1,4-dihydroindeno[1,2-b]pyridine-3-carbonitrile
SMILESCC1=C(C#N)[C@H](c2cccc(OCc3ccccc3)c2)C2=C(N1)c1ccccc1C2=O
InChIInChI=1S/C27H20N2O2/c1-17-23(15-28)24(25-26(29-17)21-12-5-6-13-22(21)27(25)30)19-10-7-11-20(14-19)31-16-18-8-3-2-4-9-18/h2-14,24,29H,16H2,1H3/t24-/m0/s1
InChIKeySDEITIATCJVRIK-DEOSSOPVSA-N
MW404.47 g/mol
LogP5.36
Rot. Bonds4

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

(4S)-2-methyl-5-oxo-4-(3-phenylmethoxyphenyl)-1,4-dihydroindeno[1,2-b]pyridine-3-carbonitrile (PubChem CID 32641017) has the molecular formula C27H20N2O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is (4S)-2-methyl-5-oxo-4-(3-phenylmethoxyphenyl)-1,4-dihydroindeno[1,2-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-methyl-5-oxo-4-(3-phenylmethoxyphenyl)-1,4-dihydroindeno[1,2-b]pyridine-3-carbonitrile
PubChem CID32641017
Molecular FormulaC27H20N2O2
Molecular Weight404.47 g/mol
Exact Mass404.15
IUPAC Name(4S)-2-methyl-5-oxo-4-(3-phenylmethoxyphenyl)-1,4-dihydroindeno[1,2-b]pyridine-3-carbonitrile
SMILESCC1=C(C#N)[C@H](c2cccc(OCc3ccccc3)c2)C2=C(N1)c1ccccc1C2=O
InChIInChI=1S/C27H20N2O2/c1-17-23(15-28)24(25-26(29-17)21-12-5-6-13-22(21)27(25)30)19-10-7-11-20(14-19)31-16-18-8-3-2-4-9-18/h2-14,24,29H,16H2,1H3/t24-/m0/s1
InChIKeySDEITIATCJVRIK-DEOSSOPVSA-N
XLogP5.36
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.47
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-bromophenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carbonitrile
CID 3554989
(4S)-2-methyl-5-oxo-4-(4-propan-2-ylphenyl)-1,4-dihydroindeno[1,2-b]pyridine-3-carbonitrile
CID 946895
(4S)-4-[3-[(4-fluorophenyl)methoxy]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 92842852
(4S)-4-[3-[(4-chlorophenyl)methoxy]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 92842860
(4S)-2-amino-7,7-dimethyl-5-oxo-4-(3-phenylmethoxyphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 1035623
4-(4-bromophenyl)-2-methyl-5,6-dioxo-1,4-dihydrobenzo[h]quinoline-3-carbonitrile
CID 122214245
ethyl (4S)-6-amino-5-cyano-2-methyl-4-(3-phenylmethoxyphenyl)-4H-pyran-3-carboxylate
CID 1035646
2-amino-5,10-dioxo-4-(3-phenoxyphenyl)-4H-benzo[g]chromene-3-carbonitrile
CID 25249030
methyl (4R)-4-(3-ethoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 1105272
(4S,7R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 1113102
(5S)-7-amino-4-oxo-5-(3-phenylmethoxyphenyl)-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 8613591
methyl (4S)-4-[4-[(4-fluorophenyl)methoxy]phenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 1082416

Frequently Asked Questions

What is the IUPAC name of (4S)-2-methyl-5-oxo-4-(3-phenylmethoxyphenyl)-1,4-dihydroindeno[1,2-b]pyridine-3-carbonitrile?
The IUPAC name of (4S)-2-methyl-5-oxo-4-(3-phenylmethoxyphenyl)-1,4-dihydroindeno[1,2-b]pyridine-3-carbonitrile (CID 32641017) is (4S)-2-methyl-5-oxo-4-(3-phenylmethoxyphenyl)-1,4-dihydroindeno[1,2-b]pyridine-3-carbonitrile.
What is the SMILES notation for (4S)-2-methyl-5-oxo-4-(3-phenylmethoxyphenyl)-1,4-dihydroindeno[1,2-b]pyridine-3-carbonitrile?
The canonical SMILES for (4S)-2-methyl-5-oxo-4-(3-phenylmethoxyphenyl)-1,4-dihydroindeno[1,2-b]pyridine-3-carbonitrile is CC1=C(C#N)[C@H](c2cccc(OCc3ccccc3)c2)C2=C(N1)c1ccccc1C2=O.
What is the InChIKey of (4S)-2-methyl-5-oxo-4-(3-phenylmethoxyphenyl)-1,4-dihydroindeno[1,2-b]pyridine-3-carbonitrile?
The InChIKey is SDEITIATCJVRIK-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H20N2O2/c1-17-23(15-28)24(25-26(29-17)21-12-5-6-13-22(21)27(25)30)19-10-7-11-20(14-19)31-16-18-8-3-2-4-9-18/h2-14,24,29H,16H2,1H3/t24-/m0/s1.
What are the key properties of (4S)-2-methyl-5-oxo-4-(3-phenylmethoxyphenyl)-1,4-dihydroindeno[1,2-b]pyridine-3-carbonitrile?
(4S)-2-methyl-5-oxo-4-(3-phenylmethoxyphenyl)-1,4-dihydroindeno[1,2-b]pyridine-3-carbonitrile has a molecular weight of 404.47 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-methyl-5-oxo-4-(3-phenylmethoxyphenyl)-1,4-dihydroindeno[1,2-b]pyridine-3-carbonitrile is sourced from PubChem (CID 32641017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).