2,3-dihydro-1H-inden-4-yl-(4-methylphenyl)methanone;4-(4-methylbenzoyl)-2,3-dihydro-1H-indene-1-carbonitrile

C35H31NO2 — CID 162020945

IUPAC2,3-dihydro-1H-inden-4-yl-(4-methylphenyl)methanone;4-(4-methylbenzoyl)-2,3-dihydro-1H-indene-1-carbonitrile
SMILESCc1ccc(C(=O)c2cccc3c2CCC3)cc1.Cc1ccc(C(=O)c2cccc3c2CCC3C#N)cc1
InChIInChI=1S/C18H15NO.C17H16O/c1-12-5-7-13(8-6-12)18(20)17-4-2-3-15-14(11-19)9-10-16(15)17;1-12-8-10-14(11-9-12)17(18)16-7-3-5-13-4-2-6-15(13)16/h2-8,14H,9-10H2,1H3;3,5,7-11H,2,4,6H2,1H3
InChIKeyYUSVGKFOPBHYIB-UHFFFAOYSA-N
MW497.64 g/mol
LogP7.49
Rot. Bonds4

About 2,3-dihydro-1H-inden-4-yl-(4-methylphenyl)methanone;4-(4-methylbenzoyl)-2,3-dihydro-1H-indene-1-carbonitrile

2,3-dihydro-1H-inden-4-yl-(4-methylphenyl)methanone;4-(4-methylbenzoyl)-2,3-dihydro-1H-indene-1-carbonitrile (PubChem CID 162020945) has the molecular formula C35H31NO2 and a molecular weight of 497.64 g/mol. Its IUPAC name is 2,3-dihydro-1H-inden-4-yl-(4-methylphenyl)methanone;4-(4-methylbenzoyl)-2,3-dihydro-1H-indene-1-carbonitrile.

Molecular Properties

Compound Name2,3-dihydro-1H-inden-4-yl-(4-methylphenyl)methanone;4-(4-methylbenzoyl)-2,3-dihydro-1H-indene-1-carbonitrile
PubChem CID162020945
Molecular FormulaC35H31NO2
Molecular Weight497.64 g/mol
Exact Mass497.24
IUPAC Name2,3-dihydro-1H-inden-4-yl-(4-methylphenyl)methanone;4-(4-methylbenzoyl)-2,3-dihydro-1H-indene-1-carbonitrile
SMILESCc1ccc(C(=O)c2cccc3c2CCC3)cc1.Cc1ccc(C(=O)c2cccc3c2CCC3C#N)cc1
InChIInChI=1S/C18H15NO.C17H16O/c1-12-5-7-13(8-6-12)18(20)17-4-2-3-15-14(11-19)9-10-16(15)17;1-12-8-10-14(11-9-12)17(18)16-7-3-5-13-4-2-6-15(13)16/h2-8,14H,9-10H2,1H3;3,5,7-11H,2,4,6H2,1H3
InChIKeyYUSVGKFOPBHYIB-UHFFFAOYSA-N
XLogP7.49
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-bromobenzoyl)-2,3-dihydro-1H-indene-1-carbonitrile
CID 13059694
4-(2,4,6-trimethylbenzoyl)-2,3-dihydro-1H-indene-1-carbonitrile
CID 13059695
(1-amino-2,3-dihydro-1H-inden-4-yl)-(4-methylphenyl)methanone
CID 67613124
5-chloro-1,2,3,4-tetrahydronaphthalene-1-carbonitrile
CID 134106267
(2-methylphenyl)-(4-methylphenyl)methanone
CID 6613295
ethyl 2,3-dihydro-1H-indene-4-carboxylate
CID 10888742
2-methylbenzene-1,3-dicarboxylic acid;(4-methylphenyl)-phenylmethanone
CID 174815281
N-hydroxy-2,3-dihydro-1H-indene-4-carboxamide
CID 126997874
(2-amino-3-methylphenyl)-(4-methylphenyl)methanone
CID 22285788
2,3-dihydro-1H-inden-1-yl-(4-methylphenyl)methanone
CID 65408196
2,3-dihydro-1H-inden-4-yl-(3,5-dimethylpiperazin-1-yl)methanone
CID 119564206
N-(2-acetamido-5-methylphenyl)-2,3-dihydro-1H-indene-4-carboxamide
CID 126795816

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1H-inden-4-yl-(4-methylphenyl)methanone;4-(4-methylbenzoyl)-2,3-dihydro-1H-indene-1-carbonitrile?
The IUPAC name of 2,3-dihydro-1H-inden-4-yl-(4-methylphenyl)methanone;4-(4-methylbenzoyl)-2,3-dihydro-1H-indene-1-carbonitrile (CID 162020945) is 2,3-dihydro-1H-inden-4-yl-(4-methylphenyl)methanone;4-(4-methylbenzoyl)-2,3-dihydro-1H-indene-1-carbonitrile.
What is the SMILES notation for 2,3-dihydro-1H-inden-4-yl-(4-methylphenyl)methanone;4-(4-methylbenzoyl)-2,3-dihydro-1H-indene-1-carbonitrile?
The canonical SMILES for 2,3-dihydro-1H-inden-4-yl-(4-methylphenyl)methanone;4-(4-methylbenzoyl)-2,3-dihydro-1H-indene-1-carbonitrile is Cc1ccc(C(=O)c2cccc3c2CCC3)cc1.Cc1ccc(C(=O)c2cccc3c2CCC3C#N)cc1.
What is the InChIKey of 2,3-dihydro-1H-inden-4-yl-(4-methylphenyl)methanone;4-(4-methylbenzoyl)-2,3-dihydro-1H-indene-1-carbonitrile?
The InChIKey is YUSVGKFOPBHYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO.C17H16O/c1-12-5-7-13(8-6-12)18(20)17-4-2-3-15-14(11-19)9-10-16(15)17;1-12-8-10-14(11-9-12)17(18)16-7-3-5-13-4-2-6-15(13)16/h2-8,14H,9-10H2,1H3;3,5,7-11H,2,4,6H2,1H3.
What are the key properties of 2,3-dihydro-1H-inden-4-yl-(4-methylphenyl)methanone;4-(4-methylbenzoyl)-2,3-dihydro-1H-indene-1-carbonitrile?
2,3-dihydro-1H-inden-4-yl-(4-methylphenyl)methanone;4-(4-methylbenzoyl)-2,3-dihydro-1H-indene-1-carbonitrile has a molecular weight of 497.64 g/mol, XLogP of 7.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1H-inden-4-yl-(4-methylphenyl)methanone;4-(4-methylbenzoyl)-2,3-dihydro-1H-indene-1-carbonitrile is sourced from PubChem (CID 162020945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).