2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]indazole-6-carboxylic acid

C27H26N4O3 — CID 102004339

IUPAC2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]indazole-6-carboxylic acid
SMILESCc1ccc(NC(=O)c2cc(-n3cc4ccc(C(=O)O)cc4n3)ccc2N2CCCCC2)cc1
InChIInChI=1S/C27H26N4O3/c1-18-5-9-21(10-6-18)28-26(32)23-16-22(11-12-25(23)30-13-3-2-4-14-30)31-17-20-8-7-19(27(33)34)15-24(20)29-31/h5-12,15-17H,2-4,13-14H2,1H3,(H,28,32)(H,33,34)
InChIKeyREUBVRUCQDAYAF-UHFFFAOYSA-N
MW454.53 g/mol
LogP5.27
Rot. Bonds5

About 2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]indazole-6-carboxylic acid

2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]indazole-6-carboxylic acid (PubChem CID 102004339) 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-6-carboxylic acid.

Molecular Properties

Compound Name2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]indazole-6-carboxylic acid
PubChem CID102004339
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Name2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]indazole-6-carboxylic acid
SMILESCc1ccc(NC(=O)c2cc(-n3cc4ccc(C(=O)O)cc4n3)ccc2N2CCCCC2)cc1
InChIInChI=1S/C27H26N4O3/c1-18-5-9-21(10-6-18)28-26(32)23-16-22(11-12-25(23)30-13-3-2-4-14-30)31-17-20-8-7-19(27(33)34)15-24(20)29-31/h5-12,15-17H,2-4,13-14H2,1H3,(H,28,32)(H,33,34)
InChIKeyREUBVRUCQDAYAF-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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Related Compounds

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US10435396, Example 55
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3-({[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]carbonyl}amino)benzoic acid
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3-({[3-(4-nitrophenyl)-1-phenyl-1H-pyrazol-4-yl]carbonyl}amino)benzoic acid
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2-(3-(1-phenyl-1H-pyrazol-3-yl)propanamido)benzoicacid
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2-[4-[[5-(1-Phenylpropylcarbamoyl)-2-propylpyrazolo[1,5-a]pyridin-3-yl]methyl]phenyl]benzoic acid
CID 76325126
Methyl 4-methyl-3-[(1-phenyl-5-propylpyrazole-4-carbonyl)amino]benzoate
CID 118725458
4-Methyl-3-[(1-phenyl-5-propylpyrazole-4-carbonyl)amino]benzoic acid
CID 118725460
2-[3-[(4-Methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]indazole-5-carboxylic acid
CID 118561137
US10435396, Example 54
CID 137377343
US20230271931, Example 165
CID 150369865

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]indazole-6-carboxylic acid?
The IUPAC name of 2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]indazole-6-carboxylic acid (CID 102004339) is 2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]indazole-6-carboxylic acid.
What is the SMILES notation for 2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]indazole-6-carboxylic acid?
The canonical SMILES for 2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]indazole-6-carboxylic acid is Cc1ccc(NC(=O)c2cc(-n3cc4ccc(C(=O)O)cc4n3)ccc2N2CCCCC2)cc1.
What is the InChIKey of 2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]indazole-6-carboxylic acid?
The InChIKey is REUBVRUCQDAYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3/c1-18-5-9-21(10-6-18)28-26(32)23-16-22(11-12-25(23)30-13-3-2-4-14-30)31-17-20-8-7-19(27(33)34)15-24(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-6-carboxylic acid?
2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]indazole-6-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-6-carboxylic acid is sourced from PubChem (CID 102004339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).