4-[3-[5-(2-ethoxycarbonyl-1H-indol-5-yl)-1-methylpyrazol-3-yl]-3-oxopropyl]benzoic acid;4-[3-[1-methyl-5-(2-pyridin-4-yl-1H-indol-5-yl)pyrazol-3-yl]-3-oxopropyl]benzoic acid

C52H45N7O8 — CID 161165798

IUPAC4-[3-[5-(2-ethoxycarbonyl-1H-indol-5-yl)-1-methylpyrazol-3-yl]-3-oxopropyl]benzoic acid;4-[3-[1-methyl-5-(2-pyridin-4-yl-1H-indol-5-yl)pyrazol-3-yl]-3-oxopropyl]benzoic acid
SMILESCCOC(=O)c1cc2cc(-c3cc(C(=O)CCc4ccc(C(=O)O)cc4)nn3C)ccc2[nH]1.Cn1nc(C(=O)CCc2ccc(C(=O)O)cc2)cc1-c1ccc2[nH]c(-c3ccncc3)cc2c1
InChIInChI=1S/C27H22N4O3.C25H23N3O5/c1-31-25(16-24(30-31)26(32)9-4-17-2-5-19(6-3-17)27(33)34)20-7-8-22-21(14-20)15-23(29-22)18-10-12-28-13-11-18;1-3-33-25(32)21-13-18-12-17(9-10-19(18)26-21)22-14-20(27-28(22)2)23(29)11-6-15-4-7-16(8-5-15)24(30)31/h2-3,5-8,10-16,29H,4,9H2,1H3,(H,33,34);4-5,7-10,12-14,26H,3,6,11H2,1-2H3,(H,30,31)
InChIKeyUQNDOTVHGNJRPK-UHFFFAOYSA-N
MW895.97 g/mol
LogP9.40
Rot. Bonds15

About 4-[3-[5-(2-ethoxycarbonyl-1H-indol-5-yl)-1-methylpyrazol-3-yl]-3-oxopropyl]benzoic acid;4-[3-[1-methyl-5-(2-pyridin-4-yl-1H-indol-5-yl)pyrazol-3-yl]-3-oxopropyl]benzoic acid

4-[3-[5-(2-ethoxycarbonyl-1H-indol-5-yl)-1-methylpyrazol-3-yl]-3-oxopropyl]benzoic acid;4-[3-[1-methyl-5-(2-pyridin-4-yl-1H-indol-5-yl)pyrazol-3-yl]-3-oxopropyl]benzoic acid (PubChem CID 161165798) has the molecular formula C52H45N7O8 and a molecular weight of 895.97 g/mol. Its IUPAC name is 4-[3-[5-(2-ethoxycarbonyl-1H-indol-5-yl)-1-methylpyrazol-3-yl]-3-oxopropyl]benzoic acid;4-[3-[1-methyl-5-(2-pyridin-4-yl-1H-indol-5-yl)pyrazol-3-yl]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[5-(2-ethoxycarbonyl-1H-indol-5-yl)-1-methylpyrazol-3-yl]-3-oxopropyl]benzoic acid;4-[3-[1-methyl-5-(2-pyridin-4-yl-1H-indol-5-yl)pyrazol-3-yl]-3-oxopropyl]benzoic acid
PubChem CID161165798
Molecular FormulaC52H45N7O8
Molecular Weight895.97 g/mol
Exact Mass895.33
IUPAC Name4-[3-[5-(2-ethoxycarbonyl-1H-indol-5-yl)-1-methylpyrazol-3-yl]-3-oxopropyl]benzoic acid;4-[3-[1-methyl-5-(2-pyridin-4-yl-1H-indol-5-yl)pyrazol-3-yl]-3-oxopropyl]benzoic acid
SMILESCCOC(=O)c1cc2cc(-c3cc(C(=O)CCc4ccc(C(=O)O)cc4)nn3C)ccc2[nH]1.Cn1nc(C(=O)CCc2ccc(C(=O)O)cc2)cc1-c1ccc2[nH]c(-c3ccncc3)cc2c1
InChIInChI=1S/C27H22N4O3.C25H23N3O5/c1-31-25(16-24(30-31)26(32)9-4-17-2-5-19(6-3-17)27(33)34)20-7-8-22-21(14-20)15-23(29-22)18-10-12-28-13-11-18;1-3-33-25(32)21-13-18-12-17(9-10-19(18)26-21)22-14-20(27-28(22)2)23(29)11-6-15-4-7-16(8-5-15)24(30)31/h2-3,5-8,10-16,29H,4,9H2,1H3,(H,33,34);4-5,7-10,12-14,26H,3,6,11H2,1-2H3,(H,30,31)
InChIKeyUQNDOTVHGNJRPK-UHFFFAOYSA-N
XLogP9.40
TPSA215.15 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500895.97
LogP ≤ 59.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 4-[3-[5-(2-ethoxycarbonyl-1H-indol-5-yl)-1-methylpyrazol-3-yl]-3-oxopropyl]benzoic acid;4-[3-[1-methyl-5-(2-pyridin-4-yl-1H-indol-5-yl)pyrazol-3-yl]-3-oxopropyl]benzoic acid with MolForge

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Related Compounds

4-[3-[1-methyl-5-(2-pyrimidin-5-yl-1H-indol-5-yl)pyrazol-3-yl]-3-oxopropyl]benzoic acid
CID 58506110
2-[4-[[[5-(2-ethoxycarbonyl-1H-indol-5-yl)-1-methylpyrazole-3-carbonyl]amino]methyl]phenyl]acetic acid
CID 45377138
3-pyridin-4-yl-1-[4-(2-pyridin-4-yl-1H-indol-5-yl)-2-pyridinyl]propan-1-one
CID 58506035
4-[[[1-methyl-5-(2-pyrimidin-4-yl-1H-indol-5-yl)pyrazole-3-carbonyl]amino]methyl]benzoic acid
CID 86766582
ethyl 5-(2-hydroxyethyl)-1H-indole-2-carboxylate
CID 68691266
ethyl 5-[2-[(4-phenylmethoxycarbonylphenyl)methylcarbamoyl]-4-pyridinyl]-1H-indole-2-carboxylate
CID 66989065
ethyl 5-(4-cyanophenyl)-1H-indole-2-carboxylate
CID 68700480
ethyl 5-[4-methyl-2-(3-pyridin-4-ylpropanoyl)-3H-pyrrol-5-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 58506161
1-methyl-5-(5-methyl-1H-indol-2-yl)pyrazole-3-carboxylic acid
CID 136985778
ethyl 5-(1-propylpyrazol-4-yl)-1H-indole-2-carboxylate
CID 175663715
ethyl 5-[4-[methoxy-[(4-methoxyphenyl)methyl]carbamoyl]pyrimidin-2-yl]-1H-indole-2-carboxylate
CID 87226880
ethyl 5-tert-butyl-1H-indole-2-carboxylate
CID 4714960

Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-(2-ethoxycarbonyl-1H-indol-5-yl)-1-methylpyrazol-3-yl]-3-oxopropyl]benzoic acid;4-[3-[1-methyl-5-(2-pyridin-4-yl-1H-indol-5-yl)pyrazol-3-yl]-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[3-[5-(2-ethoxycarbonyl-1H-indol-5-yl)-1-methylpyrazol-3-yl]-3-oxopropyl]benzoic acid;4-[3-[1-methyl-5-(2-pyridin-4-yl-1H-indol-5-yl)pyrazol-3-yl]-3-oxopropyl]benzoic acid (CID 161165798) is 4-[3-[5-(2-ethoxycarbonyl-1H-indol-5-yl)-1-methylpyrazol-3-yl]-3-oxopropyl]benzoic acid;4-[3-[1-methyl-5-(2-pyridin-4-yl-1H-indol-5-yl)pyrazol-3-yl]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[3-[5-(2-ethoxycarbonyl-1H-indol-5-yl)-1-methylpyrazol-3-yl]-3-oxopropyl]benzoic acid;4-[3-[1-methyl-5-(2-pyridin-4-yl-1H-indol-5-yl)pyrazol-3-yl]-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[3-[5-(2-ethoxycarbonyl-1H-indol-5-yl)-1-methylpyrazol-3-yl]-3-oxopropyl]benzoic acid;4-[3-[1-methyl-5-(2-pyridin-4-yl-1H-indol-5-yl)pyrazol-3-yl]-3-oxopropyl]benzoic acid is CCOC(=O)c1cc2cc(-c3cc(C(=O)CCc4ccc(C(=O)O)cc4)nn3C)ccc2[nH]1.Cn1nc(C(=O)CCc2ccc(C(=O)O)cc2)cc1-c1ccc2[nH]c(-c3ccncc3)cc2c1.
What is the InChIKey of 4-[3-[5-(2-ethoxycarbonyl-1H-indol-5-yl)-1-methylpyrazol-3-yl]-3-oxopropyl]benzoic acid;4-[3-[1-methyl-5-(2-pyridin-4-yl-1H-indol-5-yl)pyrazol-3-yl]-3-oxopropyl]benzoic acid?
The InChIKey is UQNDOTVHGNJRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O3.C25H23N3O5/c1-31-25(16-24(30-31)26(32)9-4-17-2-5-19(6-3-17)27(33)34)20-7-8-22-21(14-20)15-23(29-22)18-10-12-28-13-11-18;1-3-33-25(32)21-13-18-12-17(9-10-19(18)26-21)22-14-20(27-28(22)2)23(29)11-6-15-4-7-16(8-5-15)24(30)31/h2-3,5-8,10-16,29H,4,9H2,1H3,(H,33,34);4-5,7-10,12-14,26H,3,6,11H2,1-2H3,(H,30,31).
What are the key properties of 4-[3-[5-(2-ethoxycarbonyl-1H-indol-5-yl)-1-methylpyrazol-3-yl]-3-oxopropyl]benzoic acid;4-[3-[1-methyl-5-(2-pyridin-4-yl-1H-indol-5-yl)pyrazol-3-yl]-3-oxopropyl]benzoic acid?
4-[3-[5-(2-ethoxycarbonyl-1H-indol-5-yl)-1-methylpyrazol-3-yl]-3-oxopropyl]benzoic acid;4-[3-[1-methyl-5-(2-pyridin-4-yl-1H-indol-5-yl)pyrazol-3-yl]-3-oxopropyl]benzoic acid has a molecular weight of 895.97 g/mol, XLogP of 9.40, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-(2-ethoxycarbonyl-1H-indol-5-yl)-1-methylpyrazol-3-yl]-3-oxopropyl]benzoic acid;4-[3-[1-methyl-5-(2-pyridin-4-yl-1H-indol-5-yl)pyrazol-3-yl]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 161165798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).