2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]indazole-5-carboxylic acid

C27H26N4O3 — CID 118561137

IUPAC2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]indazole-5-carboxylic acid
SMILESCc1ccc(NC(=O)c2cc(-n3cc4cc(C(=O)O)ccc4n3)ccc2N2CCCCC2)cc1
InChIInChI=1S/C27H26N4O3/c1-18-5-8-21(9-6-18)28-26(32)23-16-22(10-12-25(23)30-13-3-2-4-14-30)31-17-20-15-19(27(33)34)7-11-24(20)29-31/h5-12,15-17H,2-4,13-14H2,1H3,(H,28,32)(H,33,34)
InChIKeyOLBVYPXSTUGLLJ-UHFFFAOYSA-N
MW454.53 g/mol
LogP5.27
Rot. Bonds5

About 2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]indazole-5-carboxylic acid

2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]indazole-5-carboxylic acid (PubChem CID 118561137) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is 2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]indazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]indazole-5-carboxylic acid
PubChem CID118561137
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Name2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]indazole-5-carboxylic acid
SMILESCc1ccc(NC(=O)c2cc(-n3cc4cc(C(=O)O)ccc4n3)ccc2N2CCCCC2)cc1
InChIInChI=1S/C27H26N4O3/c1-18-5-8-21(9-6-18)28-26(32)23-16-22(10-12-25(23)30-13-3-2-4-14-30)31-17-20-15-19(27(33)34)7-11-24(20)29-31/h5-12,15-17H,2-4,13-14H2,1H3,(H,28,32)(H,33,34)
InChIKeyOLBVYPXSTUGLLJ-UHFFFAOYSA-N
XLogP5.27
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.53
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]indazole-5-carboxylic acid?
The IUPAC name of 2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]indazole-5-carboxylic acid (CID 118561137) is 2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]indazole-5-carboxylic acid.
What is the SMILES notation for 2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]indazole-5-carboxylic acid?
The canonical SMILES for 2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]indazole-5-carboxylic acid is Cc1ccc(NC(=O)c2cc(-n3cc4cc(C(=O)O)ccc4n3)ccc2N2CCCCC2)cc1.
What is the InChIKey of 2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]indazole-5-carboxylic acid?
The InChIKey is OLBVYPXSTUGLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3/c1-18-5-8-21(9-6-18)28-26(32)23-16-22(10-12-25(23)30-13-3-2-4-14-30)31-17-20-15-19(27(33)34)7-11-24(20)29-31/h5-12,15-17H,2-4,13-14H2,1H3,(H,28,32)(H,33,34).
What are the key properties of 2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]indazole-5-carboxylic acid?
2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]indazole-5-carboxylic acid has a molecular weight of 454.53 g/mol, XLogP of 5.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]indazole-5-carboxylic acid is sourced from PubChem (CID 118561137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).