ethyl 4-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate

C23H23N3O4 — CID 112830092

IUPACethyl 4-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)cc1OCC(=O)N1c2ccccc2CC1C
InChIInChI=1S/C23H23N3O4/c1-3-29-23(28)22-20(14-25(24-22)18-10-5-4-6-11-18)30-15-21(27)26-16(2)13-17-9-7-8-12-19(17)26/h4-12,14,16H,3,13,15H2,1-2H3
InChIKeyIPNLSYYWCNBEIR-UHFFFAOYSA-N
MW405.45 g/mol
LogP3.41
Rot. Bonds6

About ethyl 4-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate

ethyl 4-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate (PubChem CID 112830092) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is ethyl 4-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
PubChem CID112830092
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Nameethyl 4-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)cc1OCC(=O)N1c2ccccc2CC1C
InChIInChI=1S/C23H23N3O4/c1-3-29-23(28)22-20(14-25(24-22)18-10-5-4-6-11-18)30-15-21(27)26-16(2)13-17-9-7-8-12-19(17)26/h4-12,14,16H,3,13,15H2,1-2H3
InChIKeyIPNLSYYWCNBEIR-UHFFFAOYSA-N
XLogP3.41
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-methyl-2,3-dihydroindol-1-yl)-2-(2-methylphenoxy)ethanone
CID 19798381
ethyl 4-[2-(cyclooctylamino)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 55750602
ethyl 4-[2-(2-methylphenyl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 55866779
ethyl 4-[2-(2,5-dimethylphenyl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 55750217
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 3,4-diethoxybenzoate
CID 7381920
3-methoxy-4-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethoxy]benzaldehyde
CID 7894130
ethyl 4-[2-(2-chloroanilino)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 60519498
[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 7416270
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] acetate
CID 9390506
1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 42493339
1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 42493337
ethyl 1-phenyl-4-(trifluoromethoxy)pyrazole-3-carboxylate
CID 175260189

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate?
The IUPAC name of ethyl 4-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate (CID 112830092) is ethyl 4-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccccc2)cc1OCC(=O)N1c2ccccc2CC1C.
What is the InChIKey of ethyl 4-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate?
The InChIKey is IPNLSYYWCNBEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-3-29-23(28)22-20(14-25(24-22)18-10-5-4-6-11-18)30-15-21(27)26-16(2)13-17-9-7-8-12-19(17)26/h4-12,14,16H,3,13,15H2,1-2H3.
What are the key properties of ethyl 4-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate?
ethyl 4-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate has a molecular weight of 405.45 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 112830092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).