5-chloro-1-[2-(5-naphthalen-2-yl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]indole-2,3-dione

C27H18ClN3O3S — CID 66488850

IUPAC5-chloro-1-[2-(5-naphthalen-2-yl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]indole-2,3-dione
SMILESO=C1C(=O)N(CC(=O)N2N=C(c3ccc4ccccc4c3)CC2c2cccs2)c2ccc(Cl)cc21
InChIInChI=1S/C27H18ClN3O3S/c28-19-9-10-22-20(13-19)26(33)27(34)30(22)15-25(32)31-23(24-6-3-11-35-24)14-21(29-31)18-8-7-16-4-1-2-5-17(16)12-18/h1-13,23H,14-15H2
InChIKeyUKOWGILKZNJTGG-UHFFFAOYSA-N
MW499.98 g/mol
LogP5.46
Rot. Bonds4

About 5-chloro-1-[2-(5-naphthalen-2-yl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]indole-2,3-dione

5-chloro-1-[2-(5-naphthalen-2-yl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]indole-2,3-dione (PubChem CID 66488850) has the molecular formula C27H18ClN3O3S and a molecular weight of 499.98 g/mol. Its IUPAC name is 5-chloro-1-[2-(5-naphthalen-2-yl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]indole-2,3-dione.

Molecular Properties

Compound Name5-chloro-1-[2-(5-naphthalen-2-yl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]indole-2,3-dione
PubChem CID66488850
Molecular FormulaC27H18ClN3O3S
Molecular Weight499.98 g/mol
Exact Mass499.08
IUPAC Name5-chloro-1-[2-(5-naphthalen-2-yl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]indole-2,3-dione
SMILESO=C1C(=O)N(CC(=O)N2N=C(c3ccc4ccccc4c3)CC2c2cccs2)c2ccc(Cl)cc21
InChIInChI=1S/C27H18ClN3O3S/c28-19-9-10-22-20(13-19)26(33)27(34)30(22)15-25(32)31-23(24-6-3-11-35-24)14-21(29-31)18-8-7-16-4-1-2-5-17(16)12-18/h1-13,23H,14-15H2
InChIKeyUKOWGILKZNJTGG-UHFFFAOYSA-N
XLogP5.46
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.98
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-[2-[3,5-bis(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]indole-2,3-dione
CID 66489035
1-[2-[3-(3,4-dimethoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]indole-2,3-dione
CID 66488561
5-chloro-1-[2-[3-[4-(dimethylamino)phenyl]-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]indole-2,3-dione
CID 66488342
1-[5-(4-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 18359788
(3aR,7aR)-2-[2-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 124718100
(5S,10bR)-9-chloro-2-naphthalen-2-yl-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92847469
3-[2-[5-(4-bromophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 66488861
[2-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 23854783
3-[2-(5-naphthalen-1-yl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 66488828
1-[2-[(3S)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 41144473
[(3R)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
CID 1217411
1-[(3S)-5-(4-methylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 100659692

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[2-(5-naphthalen-2-yl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]indole-2,3-dione?
The IUPAC name of 5-chloro-1-[2-(5-naphthalen-2-yl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]indole-2,3-dione (CID 66488850) is 5-chloro-1-[2-(5-naphthalen-2-yl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]indole-2,3-dione.
What is the SMILES notation for 5-chloro-1-[2-(5-naphthalen-2-yl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]indole-2,3-dione?
The canonical SMILES for 5-chloro-1-[2-(5-naphthalen-2-yl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]indole-2,3-dione is O=C1C(=O)N(CC(=O)N2N=C(c3ccc4ccccc4c3)CC2c2cccs2)c2ccc(Cl)cc21.
What is the InChIKey of 5-chloro-1-[2-(5-naphthalen-2-yl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]indole-2,3-dione?
The InChIKey is UKOWGILKZNJTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClN3O3S/c28-19-9-10-22-20(13-19)26(33)27(34)30(22)15-25(32)31-23(24-6-3-11-35-24)14-21(29-31)18-8-7-16-4-1-2-5-17(16)12-18/h1-13,23H,14-15H2.
What are the key properties of 5-chloro-1-[2-(5-naphthalen-2-yl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]indole-2,3-dione?
5-chloro-1-[2-(5-naphthalen-2-yl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]indole-2,3-dione has a molecular weight of 499.98 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[2-(5-naphthalen-2-yl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]indole-2,3-dione is sourced from PubChem (CID 66488850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).