methyl (2S)-1-(1-phenylpyrazole-3-carbonyl)-2,3-dihydroindole-2-carboxylate

C20H17N3O3 — CID 95345888

IUPACmethyl (2S)-1-(1-phenylpyrazole-3-carbonyl)-2,3-dihydroindole-2-carboxylate
SMILESCOC(=O)[C@@H]1Cc2ccccc2N1C(=O)c1ccn(-c2ccccc2)n1
InChIInChI=1S/C20H17N3O3/c1-26-20(25)18-13-14-7-5-6-10-17(14)23(18)19(24)16-11-12-22(21-16)15-8-3-2-4-9-15/h2-12,18H,13H2,1H3/t18-/m0/s1
InChIKeyROTUYZNDQDPCRN-SFHVURJKSA-N
MW347.37 g/mol
LogP2.62
Rot. Bonds3

About methyl (2S)-1-(1-phenylpyrazole-3-carbonyl)-2,3-dihydroindole-2-carboxylate

methyl (2S)-1-(1-phenylpyrazole-3-carbonyl)-2,3-dihydroindole-2-carboxylate (PubChem CID 95345888) has the molecular formula C20H17N3O3 and a molecular weight of 347.37 g/mol. Its IUPAC name is methyl (2S)-1-(1-phenylpyrazole-3-carbonyl)-2,3-dihydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-(1-phenylpyrazole-3-carbonyl)-2,3-dihydroindole-2-carboxylate
PubChem CID95345888
Molecular FormulaC20H17N3O3
Molecular Weight347.37 g/mol
Exact Mass347.13
IUPAC Namemethyl (2S)-1-(1-phenylpyrazole-3-carbonyl)-2,3-dihydroindole-2-carboxylate
SMILESCOC(=O)[C@@H]1Cc2ccccc2N1C(=O)c1ccn(-c2ccccc2)n1
InChIInChI=1S/C20H17N3O3/c1-26-20(25)18-13-14-7-5-6-10-17(14)23(18)19(24)16-11-12-22(21-16)15-8-3-2-4-9-15/h2-12,18H,13H2,1H3/t18-/m0/s1
InChIKeyROTUYZNDQDPCRN-SFHVURJKSA-N
XLogP2.62
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R)-1-(4-methoxycarbonylbenzoyl)-2,3-dihydroindole-2-carboxylate
CID 95593895
1-O-tert-butyl 2-O-methyl (2S)-2,3-dihydroindole-1,2-dicarboxylate
CID 7169783
methyl (2S)-1-(2,6-dimethylpyridine-3-carbonyl)-2,3-dihydroindole-2-carboxylate
CID 95762876
methyl (2S)-1-(2-chloroacetyl)-2,3-dihydroindole-2-carboxylate;hydrate
CID 86585807
methyl 1-(5-ethoxycarbonyl-2-phenyl-3,4-dihydropyrazole-3-carbonyl)-2,3-dihydroindole-2-carboxylate
CID 56556561
methyl 1-[1-(2-methylpropyl)pyrazole-4-carbonyl]-2,3-dihydroindole-2-carboxylate
CID 86786576
methyl 1-phenyl-3,4-dihydro-2H-quinoline-2-carboxylate
CID 11492698
methyl (2R)-1-[2-(4-bromophenoxy)acetyl]-2,3-dihydroindole-2-carboxylate
CID 52504702
methyl (2R)-1-(2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonyl)-2,3-dihydroindole-2-carboxylate
CID 95305525
ethane;1-phenylpyrazole-3-carboxylic acid
CID 177006873
methyl 1-[(1-carbamoylcyclopropyl)carbamoyl]-2,3-dihydroindole-2-carboxylate
CID 167857956
3-[3-(3-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazol-1-yl]propanoic acid
CID 19470511

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-(1-phenylpyrazole-3-carbonyl)-2,3-dihydroindole-2-carboxylate?
The IUPAC name of methyl (2S)-1-(1-phenylpyrazole-3-carbonyl)-2,3-dihydroindole-2-carboxylate (CID 95345888) is methyl (2S)-1-(1-phenylpyrazole-3-carbonyl)-2,3-dihydroindole-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-(1-phenylpyrazole-3-carbonyl)-2,3-dihydroindole-2-carboxylate?
The canonical SMILES for methyl (2S)-1-(1-phenylpyrazole-3-carbonyl)-2,3-dihydroindole-2-carboxylate is COC(=O)[C@@H]1Cc2ccccc2N1C(=O)c1ccn(-c2ccccc2)n1.
What is the InChIKey of methyl (2S)-1-(1-phenylpyrazole-3-carbonyl)-2,3-dihydroindole-2-carboxylate?
The InChIKey is ROTUYZNDQDPCRN-SFHVURJKSA-N. The full InChI is InChI=1S/C20H17N3O3/c1-26-20(25)18-13-14-7-5-6-10-17(14)23(18)19(24)16-11-12-22(21-16)15-8-3-2-4-9-15/h2-12,18H,13H2,1H3/t18-/m0/s1.
What are the key properties of methyl (2S)-1-(1-phenylpyrazole-3-carbonyl)-2,3-dihydroindole-2-carboxylate?
methyl (2S)-1-(1-phenylpyrazole-3-carbonyl)-2,3-dihydroindole-2-carboxylate has a molecular weight of 347.37 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-(1-phenylpyrazole-3-carbonyl)-2,3-dihydroindole-2-carboxylate is sourced from PubChem (CID 95345888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).