methyl 4-[1H-indol-3-yl-(5-methoxycarbonyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate

C31H25N5O6 — CID 139237192

IUPACmethyl 4-[1H-indol-3-yl-(5-methoxycarbonyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C(=O)OC)[nH]n(-c2ccccc2)c1=O)c1c[nH]c2ccccc12
InChIInChI=1S/C31H25N5O6/c1-41-30(39)26-24(28(37)35(33-26)18-11-5-3-6-12-18)23(21-17-32-22-16-10-9-15-20(21)22)25-27(31(40)42-2)34-36(29(25)38)19-13-7-4-8-14-19/h3-17,23,32-34H,1-2H3
InChIKeyPAUPDVPOGKRPRQ-UHFFFAOYSA-N
MW563.57 g/mol
LogP3.88
Rot. Bonds7

About methyl 4-[1H-indol-3-yl-(5-methoxycarbonyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate

methyl 4-[1H-indol-3-yl-(5-methoxycarbonyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate (PubChem CID 139237192) has the molecular formula C31H25N5O6 and a molecular weight of 563.57 g/mol. Its IUPAC name is methyl 4-[1H-indol-3-yl-(5-methoxycarbonyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[1H-indol-3-yl-(5-methoxycarbonyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate
PubChem CID139237192
Molecular FormulaC31H25N5O6
Molecular Weight563.57 g/mol
Exact Mass563.18
IUPAC Namemethyl 4-[1H-indol-3-yl-(5-methoxycarbonyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C(=O)OC)[nH]n(-c2ccccc2)c1=O)c1c[nH]c2ccccc12
InChIInChI=1S/C31H25N5O6/c1-41-30(39)26-24(28(37)35(33-26)18-11-5-3-6-12-18)23(21-17-32-22-16-10-9-15-20(21)22)25-27(31(40)42-2)34-36(29(25)38)19-13-7-4-8-14-19/h3-17,23,32-34H,1-2H3
InChIKeyPAUPDVPOGKRPRQ-UHFFFAOYSA-N
XLogP3.88
TPSA143.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.57
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 4-[1H-indol-3-yl-(5-methoxycarbonyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate with MolForge

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Related Compounds

[(1R)-1-(1H-indol-3-yl)-2-methoxy-2-oxoethyl]azanium
CID 2374175
methyl 2-(1H-indol-3-yl)-2-methoxyacetate
CID 13133991
ethane;methyl 1H-indole-3-carboxylate
CID 143850313
2-(1H-indol-3-yl)-2-(methylamino)acetic acid
CID 82469928
methyl 3-amino-2-(1H-indol-3-yl)propanoate
CID 11470824
(3R)-3-(1H-indol-3-yl)-2-oxobutanoic acid
CID 118796912
[hydrazinecarbonyloxy(1H-indol-3-yl)methyl] N-aminocarbamate
CID 67902992
(3S)-3-(1H-indol-3-yl)pentanoic acid
CID 7446864
3-(1H-indol-3-yl)pentanoic acid
CID 12616752
methyl 5-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
CID 125124134
methyl 5-[2-(1H-indol-3-yl)-2-phenylethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
CID 121240827
methyl 8b-hydroxy-3a-(1H-indol-3-yl)-2-methyl-4-oxo-1-phenylindeno[1,2-b]pyrrole-3-carboxylate
CID 177395048

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1H-indol-3-yl-(5-methoxycarbonyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate?
The IUPAC name of methyl 4-[1H-indol-3-yl-(5-methoxycarbonyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate (CID 139237192) is methyl 4-[1H-indol-3-yl-(5-methoxycarbonyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate.
What is the SMILES notation for methyl 4-[1H-indol-3-yl-(5-methoxycarbonyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate?
The canonical SMILES for methyl 4-[1H-indol-3-yl-(5-methoxycarbonyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate is COC(=O)c1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C(=O)OC)[nH]n(-c2ccccc2)c1=O)c1c[nH]c2ccccc12.
What is the InChIKey of methyl 4-[1H-indol-3-yl-(5-methoxycarbonyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate?
The InChIKey is PAUPDVPOGKRPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N5O6/c1-41-30(39)26-24(28(37)35(33-26)18-11-5-3-6-12-18)23(21-17-32-22-16-10-9-15-20(21)22)25-27(31(40)42-2)34-36(29(25)38)19-13-7-4-8-14-19/h3-17,23,32-34H,1-2H3.
What are the key properties of methyl 4-[1H-indol-3-yl-(5-methoxycarbonyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate?
methyl 4-[1H-indol-3-yl-(5-methoxycarbonyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate has a molecular weight of 563.57 g/mol, XLogP of 3.88, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1H-indol-3-yl-(5-methoxycarbonyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 139237192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).