2-[4-(hexylamino)-3-[(4-methylphenyl)carbamoyl]phenyl]indazole-6-carboxylic acid

C28H30N4O3 — CID 118561125

IUPAC2-[4-(hexylamino)-3-[(4-methylphenyl)carbamoyl]phenyl]indazole-6-carboxylic acid
SMILESCCCCCCNc1ccc(-n2cc3ccc(C(=O)O)cc3n2)cc1C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C28H30N4O3/c1-3-4-5-6-15-29-25-14-13-23(17-24(25)27(33)30-22-11-7-19(2)8-12-22)32-18-21-10-9-20(28(34)35)16-26(21)31-32/h7-14,16-18,29H,3-6,15H2,1-2H3,(H,30,33)(H,34,35)
InChIKeyORRJJQQPNNGGOH-UHFFFAOYSA-N
MW470.57 g/mol
LogP6.28
Rot. Bonds10

About 2-[4-(hexylamino)-3-[(4-methylphenyl)carbamoyl]phenyl]indazole-6-carboxylic acid

2-[4-(hexylamino)-3-[(4-methylphenyl)carbamoyl]phenyl]indazole-6-carboxylic acid (PubChem CID 118561125) has the molecular formula C28H30N4O3 and a molecular weight of 470.57 g/mol. Its IUPAC name is 2-[4-(hexylamino)-3-[(4-methylphenyl)carbamoyl]phenyl]indazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[4-(hexylamino)-3-[(4-methylphenyl)carbamoyl]phenyl]indazole-6-carboxylic acid
PubChem CID118561125
Molecular FormulaC28H30N4O3
Molecular Weight470.57 g/mol
Exact Mass470.23
IUPAC Name2-[4-(hexylamino)-3-[(4-methylphenyl)carbamoyl]phenyl]indazole-6-carboxylic acid
SMILESCCCCCCNc1ccc(-n2cc3ccc(C(=O)O)cc3n2)cc1C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C28H30N4O3/c1-3-4-5-6-15-29-25-14-13-23(17-24(25)27(33)30-22-11-7-19(2)8-12-22)32-18-21-10-9-20(28(34)35)16-26(21)31-32/h7-14,16-18,29H,3-6,15H2,1-2H3,(H,30,33)(H,34,35)
InChIKeyORRJJQQPNNGGOH-UHFFFAOYSA-N
XLogP6.28
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.57
LogP ≤ 56.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(hexylamino)-3-[(4-methylphenyl)carbamoyl]phenyl]indazole-6-carboxylic acid?
The IUPAC name of 2-[4-(hexylamino)-3-[(4-methylphenyl)carbamoyl]phenyl]indazole-6-carboxylic acid (CID 118561125) is 2-[4-(hexylamino)-3-[(4-methylphenyl)carbamoyl]phenyl]indazole-6-carboxylic acid.
What is the SMILES notation for 2-[4-(hexylamino)-3-[(4-methylphenyl)carbamoyl]phenyl]indazole-6-carboxylic acid?
The canonical SMILES for 2-[4-(hexylamino)-3-[(4-methylphenyl)carbamoyl]phenyl]indazole-6-carboxylic acid is CCCCCCNc1ccc(-n2cc3ccc(C(=O)O)cc3n2)cc1C(=O)Nc1ccc(C)cc1.
What is the InChIKey of 2-[4-(hexylamino)-3-[(4-methylphenyl)carbamoyl]phenyl]indazole-6-carboxylic acid?
The InChIKey is ORRJJQQPNNGGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O3/c1-3-4-5-6-15-29-25-14-13-23(17-24(25)27(33)30-22-11-7-19(2)8-12-22)32-18-21-10-9-20(28(34)35)16-26(21)31-32/h7-14,16-18,29H,3-6,15H2,1-2H3,(H,30,33)(H,34,35).
What are the key properties of 2-[4-(hexylamino)-3-[(4-methylphenyl)carbamoyl]phenyl]indazole-6-carboxylic acid?
2-[4-(hexylamino)-3-[(4-methylphenyl)carbamoyl]phenyl]indazole-6-carboxylic acid has a molecular weight of 470.57 g/mol, XLogP of 6.28, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(hexylamino)-3-[(4-methylphenyl)carbamoyl]phenyl]indazole-6-carboxylic acid is sourced from PubChem (CID 118561125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).