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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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).