methyl 1-(5-ethoxycarbonyl-2-phenyl-3,4-dihydropyrazole-3-carbonyl)-2,3-dihydroindole-2-carboxylate

C23H23N3O5 — CID 56556561

IUPACmethyl 1-(5-ethoxycarbonyl-2-phenyl-3,4-dihydropyrazole-3-carbonyl)-2,3-dihydroindole-2-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)C(C(=O)N2c3ccccc3CC2C(=O)OC)C1
InChIInChI=1S/C23H23N3O5/c1-3-31-22(28)17-14-19(26(24-17)16-10-5-4-6-11-16)21(27)25-18-12-8-7-9-15(18)13-20(25)23(29)30-2/h4-12,19-20H,3,13-14H2,1-2H3
InChIKeyDCJYBKSUWZUCPG-UHFFFAOYSA-N
MW421.45 g/mol
LogP2.32
Rot. Bonds5

About methyl 1-(5-ethoxycarbonyl-2-phenyl-3,4-dihydropyrazole-3-carbonyl)-2,3-dihydroindole-2-carboxylate

methyl 1-(5-ethoxycarbonyl-2-phenyl-3,4-dihydropyrazole-3-carbonyl)-2,3-dihydroindole-2-carboxylate (PubChem CID 56556561) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is methyl 1-(5-ethoxycarbonyl-2-phenyl-3,4-dihydropyrazole-3-carbonyl)-2,3-dihydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-ethoxycarbonyl-2-phenyl-3,4-dihydropyrazole-3-carbonyl)-2,3-dihydroindole-2-carboxylate
PubChem CID56556561
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Namemethyl 1-(5-ethoxycarbonyl-2-phenyl-3,4-dihydropyrazole-3-carbonyl)-2,3-dihydroindole-2-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)C(C(=O)N2c3ccccc3CC2C(=O)OC)C1
InChIInChI=1S/C23H23N3O5/c1-3-31-22(28)17-14-19(26(24-17)16-10-5-4-6-11-16)21(27)25-18-12-8-7-9-15(18)13-20(25)23(29)30-2/h4-12,19-20H,3,13-14H2,1-2H3
InChIKeyDCJYBKSUWZUCPG-UHFFFAOYSA-N
XLogP2.32
TPSA88.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56521876
methyl (2S)-1-(2-chloroacetyl)-2,3-dihydroindole-2-carboxylate;hydrate
CID 86585807
ethyl 3-[[4-(methoxycarbonylamino)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56508018
ethyl (3R)-2-phenyl-3-(1H-1,2,4-triazol-5-ylcarbamoyl)-3,4-dihydropyrazole-5-carboxylate
CID 95570973
methyl (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 95597362
ethyl 3-(3,3-dimethylmorpholine-4-carbonyl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56508535
ethyl 3-[(3-methoxycarbonylthiophen-2-yl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56508404
ethyl 3-(3-anilinopropylcarbamoyl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56586356
ethyl (3R)-2-phenyl-3-(1H-pyrazol-5-ylcarbamoyl)-3,4-dihydropyrazole-5-carboxylate
CID 95302285
ethyl 3-[(3,4-difluorophenyl)-methylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56507125
ethyl 2-phenyl-3-[4-(pyridine-3-carbonyl)piperazine-1-carbonyl]-3,4-dihydropyrazole-5-carboxylate
CID 56508532
ethyl 2-phenyl-3-[(2,4,5-trimethoxyphenyl)methylcarbamoyl]-3,4-dihydropyrazole-5-carboxylate
CID 56507617

Frequently Asked Questions

What is the IUPAC name of methyl 1-(5-ethoxycarbonyl-2-phenyl-3,4-dihydropyrazole-3-carbonyl)-2,3-dihydroindole-2-carboxylate?
The IUPAC name of methyl 1-(5-ethoxycarbonyl-2-phenyl-3,4-dihydropyrazole-3-carbonyl)-2,3-dihydroindole-2-carboxylate (CID 56556561) is methyl 1-(5-ethoxycarbonyl-2-phenyl-3,4-dihydropyrazole-3-carbonyl)-2,3-dihydroindole-2-carboxylate.
What is the SMILES notation for methyl 1-(5-ethoxycarbonyl-2-phenyl-3,4-dihydropyrazole-3-carbonyl)-2,3-dihydroindole-2-carboxylate?
The canonical SMILES for methyl 1-(5-ethoxycarbonyl-2-phenyl-3,4-dihydropyrazole-3-carbonyl)-2,3-dihydroindole-2-carboxylate is CCOC(=O)C1=NN(c2ccccc2)C(C(=O)N2c3ccccc3CC2C(=O)OC)C1.
What is the InChIKey of methyl 1-(5-ethoxycarbonyl-2-phenyl-3,4-dihydropyrazole-3-carbonyl)-2,3-dihydroindole-2-carboxylate?
The InChIKey is DCJYBKSUWZUCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5/c1-3-31-22(28)17-14-19(26(24-17)16-10-5-4-6-11-16)21(27)25-18-12-8-7-9-15(18)13-20(25)23(29)30-2/h4-12,19-20H,3,13-14H2,1-2H3.
What are the key properties of methyl 1-(5-ethoxycarbonyl-2-phenyl-3,4-dihydropyrazole-3-carbonyl)-2,3-dihydroindole-2-carboxylate?
methyl 1-(5-ethoxycarbonyl-2-phenyl-3,4-dihydropyrazole-3-carbonyl)-2,3-dihydroindole-2-carboxylate has a molecular weight of 421.45 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(5-ethoxycarbonyl-2-phenyl-3,4-dihydropyrazole-3-carbonyl)-2,3-dihydroindole-2-carboxylate is sourced from PubChem (CID 56556561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).