1-(2,3-dihydroindol-1-yl)-4-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]butane-1,4-dione

C28H27N3O3 — CID 41183125

IUPAC1-(2,3-dihydroindol-1-yl)-4-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]butane-1,4-dione
SMILESCOc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CCC(=O)N2CCc3ccccc32)cc1
InChIInChI=1S/C28H27N3O3/c1-34-23-13-11-22(12-14-23)26-19-24(20-7-3-2-4-8-20)29-31(26)28(33)16-15-27(32)30-18-17-21-9-5-6-10-25(21)30/h2-14,26H,15-19H2,1H3/t26-/m0/s1
InChIKeyFIRVAAUZWPMEDA-SANMLTNESA-N
MW453.54 g/mol
LogP4.74
Rot. Bonds6

About 1-(2,3-dihydroindol-1-yl)-4-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]butane-1,4-dione

1-(2,3-dihydroindol-1-yl)-4-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]butane-1,4-dione (PubChem CID 41183125) has the molecular formula C28H27N3O3 and a molecular weight of 453.54 g/mol. Its IUPAC name is 1-(2,3-dihydroindol-1-yl)-4-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(2,3-dihydroindol-1-yl)-4-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]butane-1,4-dione
PubChem CID41183125
Molecular FormulaC28H27N3O3
Molecular Weight453.54 g/mol
Exact Mass453.21
IUPAC Name1-(2,3-dihydroindol-1-yl)-4-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]butane-1,4-dione
SMILESCOc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CCC(=O)N2CCc3ccccc32)cc1
InChIInChI=1S/C28H27N3O3/c1-34-23-13-11-22(12-14-23)26-19-24(20-7-3-2-4-8-20)29-31(26)28(33)16-15-27(32)30-18-17-21-9-5-6-10-25(21)30/h2-14,26H,15-19H2,1H3/t26-/m0/s1
InChIKeyFIRVAAUZWPMEDA-SANMLTNESA-N
XLogP4.74
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 2960227
1-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 93226788
N-[(4-methoxyphenyl)methyl]-4-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanamide
CID 25413145
1-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 7819835
2-(benzenesulfonyl)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 112779771
4-[(3R)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1039093
N-(1-cyclopropylethyl)-4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-N-methyl-4-oxobutanamide
CID 24688328
[(1S)-1-cyanoethyl] 4-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 8980297
N-[2-[[4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoyl]amino]ethyl]benzamide
CID 24660002
(3R)-1-[4-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoyl]piperidine-3-carboxamide
CID 25439428
[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] propanoate
CID 7851460
2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 16599411

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroindol-1-yl)-4-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]butane-1,4-dione?
The IUPAC name of 1-(2,3-dihydroindol-1-yl)-4-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]butane-1,4-dione (CID 41183125) is 1-(2,3-dihydroindol-1-yl)-4-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]butane-1,4-dione.
What is the SMILES notation for 1-(2,3-dihydroindol-1-yl)-4-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]butane-1,4-dione?
The canonical SMILES for 1-(2,3-dihydroindol-1-yl)-4-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]butane-1,4-dione is COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CCC(=O)N2CCc3ccccc32)cc1.
What is the InChIKey of 1-(2,3-dihydroindol-1-yl)-4-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]butane-1,4-dione?
The InChIKey is FIRVAAUZWPMEDA-SANMLTNESA-N. The full InChI is InChI=1S/C28H27N3O3/c1-34-23-13-11-22(12-14-23)26-19-24(20-7-3-2-4-8-20)29-31(26)28(33)16-15-27(32)30-18-17-21-9-5-6-10-25(21)30/h2-14,26H,15-19H2,1H3/t26-/m0/s1.
What are the key properties of 1-(2,3-dihydroindol-1-yl)-4-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]butane-1,4-dione?
1-(2,3-dihydroindol-1-yl)-4-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]butane-1,4-dione has a molecular weight of 453.54 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroindol-1-yl)-4-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]butane-1,4-dione is sourced from PubChem (CID 41183125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).