5-[3-[(4-carboxyphenyl)methylcarbamoyl]-1-methylpyrazol-5-yl]-1H-indole-2-carboxylic acid

C22H18N4O5 — CID 45377567

IUPAC5-[3-[(4-carboxyphenyl)methylcarbamoyl]-1-methylpyrazol-5-yl]-1H-indole-2-carboxylic acid
SMILESCn1nc(C(=O)NCc2ccc(C(=O)O)cc2)cc1-c1ccc2[nH]c(C(=O)O)cc2c1
InChIInChI=1S/C22H18N4O5/c1-26-19(14-6-7-16-15(8-14)9-18(24-16)22(30)31)10-17(25-26)20(27)23-11-12-2-4-13(5-3-12)21(28)29/h2-10,24H,11H2,1H3,(H,23,27)(H,28,29)(H,30,31)
InChIKeyCNAVZNPDBKLQMF-UHFFFAOYSA-N
MW418.41 g/mol
LogP2.89
Rot. Bonds6

About 5-[3-[(4-carboxyphenyl)methylcarbamoyl]-1-methylpyrazol-5-yl]-1H-indole-2-carboxylic acid

5-[3-[(4-carboxyphenyl)methylcarbamoyl]-1-methylpyrazol-5-yl]-1H-indole-2-carboxylic acid (PubChem CID 45377567) has the molecular formula C22H18N4O5 and a molecular weight of 418.41 g/mol. Its IUPAC name is 5-[3-[(4-carboxyphenyl)methylcarbamoyl]-1-methylpyrazol-5-yl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(4-carboxyphenyl)methylcarbamoyl]-1-methylpyrazol-5-yl]-1H-indole-2-carboxylic acid
PubChem CID45377567
Molecular FormulaC22H18N4O5
Molecular Weight418.41 g/mol
Exact Mass418.13
IUPAC Name5-[3-[(4-carboxyphenyl)methylcarbamoyl]-1-methylpyrazol-5-yl]-1H-indole-2-carboxylic acid
SMILESCn1nc(C(=O)NCc2ccc(C(=O)O)cc2)cc1-c1ccc2[nH]c(C(=O)O)cc2c1
InChIInChI=1S/C22H18N4O5/c1-26-19(14-6-7-16-15(8-14)9-18(24-16)22(30)31)10-17(25-26)20(27)23-11-12-2-4-13(5-3-12)21(28)29/h2-10,24H,11H2,1H3,(H,23,27)(H,28,29)(H,30,31)
InChIKeyCNAVZNPDBKLQMF-UHFFFAOYSA-N
XLogP2.89
TPSA137.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

Mmp13-IN-3
CID 45376872
4-[2-[4-[[(1-Propan-2-ylindazole-3-carbonyl)amino]methyl]piperidin-1-yl]ethyl]benzoic acid
CID 68490431
7-propan-2-yl-3-[4-(pyrazol-1-ylmethyl)phenyl]-1H-indole-2-carboxylic acid
CID 129187494
2-[4-[[[5-(2-ethoxycarbonyl-1H-indol-5-yl)-1-methylpyrazole-3-carbonyl]amino]methyl]phenyl]acetic acid
CID 45377138
ethyl 5-{1-methyl-3-[(pyridin-4-ylmethyl)carbamoyl]-1H-pyrazol-5-yl}-1H-indole-2-carboxylate
CID 45377564
ethyl 5-[1-methyl-3-[(6-oxo-1H-pyridin-3-yl)methylcarbamoyl]pyrazol-5-yl]-1H-indole-2-carboxylate
CID 45377703
4-[[[5-[2-(ethoxymethyl)-1H-indol-5-yl]-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid
CID 56850411
US8785489, 4-[({[1-methyl-5-(2-pyridin-4-yl-1H-indol-5-yl)-1H-pyrazol-3-yl]carbonyl}amino)methyl]benzoic acid
CID 45376868
2-[1-[[4-[(1-Benzylindole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 57521297
(1-(2-fluoro-4-[(1H-indole-2-carbonyl)amino]benzyl)-3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
CID 59054497
(1-(4-[(1-Ethyl-5-fluoro-1H-indole-2-carbonyl)amino]-2-fluorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
CID 59054503
2-[1-[[4-[(1-Benzylindole-2-carbonyl)amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 59054505

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(4-carboxyphenyl)methylcarbamoyl]-1-methylpyrazol-5-yl]-1H-indole-2-carboxylic acid?
The IUPAC name of 5-[3-[(4-carboxyphenyl)methylcarbamoyl]-1-methylpyrazol-5-yl]-1H-indole-2-carboxylic acid (CID 45377567) is 5-[3-[(4-carboxyphenyl)methylcarbamoyl]-1-methylpyrazol-5-yl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-[3-[(4-carboxyphenyl)methylcarbamoyl]-1-methylpyrazol-5-yl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-[3-[(4-carboxyphenyl)methylcarbamoyl]-1-methylpyrazol-5-yl]-1H-indole-2-carboxylic acid is Cn1nc(C(=O)NCc2ccc(C(=O)O)cc2)cc1-c1ccc2[nH]c(C(=O)O)cc2c1.
What is the InChIKey of 5-[3-[(4-carboxyphenyl)methylcarbamoyl]-1-methylpyrazol-5-yl]-1H-indole-2-carboxylic acid?
The InChIKey is CNAVZNPDBKLQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O5/c1-26-19(14-6-7-16-15(8-14)9-18(24-16)22(30)31)10-17(25-26)20(27)23-11-12-2-4-13(5-3-12)21(28)29/h2-10,24H,11H2,1H3,(H,23,27)(H,28,29)(H,30,31).
What are the key properties of 5-[3-[(4-carboxyphenyl)methylcarbamoyl]-1-methylpyrazol-5-yl]-1H-indole-2-carboxylic acid?
5-[3-[(4-carboxyphenyl)methylcarbamoyl]-1-methylpyrazol-5-yl]-1H-indole-2-carboxylic acid has a molecular weight of 418.41 g/mol, XLogP of 2.89, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(4-carboxyphenyl)methylcarbamoyl]-1-methylpyrazol-5-yl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 45377567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).