3-[4-[[2-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid

C33H34N4O4 — CID 123900120

IUPAC3-[4-[[2-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid
SMILESCC(C)(NC(=O)c1ccc2c(C3CCCCC3)n(-c3ccccc3)nc2c1)C(=O)Nc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C33H34N4O4/c1-33(2,32(41)34-25-17-13-22(14-18-25)15-20-29(38)39)35-31(40)24-16-19-27-28(21-24)36-37(26-11-7-4-8-12-26)30(27)23-9-5-3-6-10-23/h4,7-8,11-21,23H,3,5-6,9-10H2,1-2H3,(H,34,41)(H,35,40)(H,38,39)
InChIKeySYGHIWLJPJOZQN-UHFFFAOYSA-N
MW550.66 g/mol
LogP6.32
Rot. Bonds8

About 3-[4-[[2-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid

3-[4-[[2-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid (PubChem CID 123900120) has the molecular formula C33H34N4O4 and a molecular weight of 550.66 g/mol. Its IUPAC name is 3-[4-[[2-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[[2-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid
PubChem CID123900120
Molecular FormulaC33H34N4O4
Molecular Weight550.66 g/mol
Exact Mass550.26
IUPAC Name3-[4-[[2-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid
SMILESCC(C)(NC(=O)c1ccc2c(C3CCCCC3)n(-c3ccccc3)nc2c1)C(=O)Nc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C33H34N4O4/c1-33(2,32(41)34-25-17-13-22(14-18-25)15-20-29(38)39)35-31(40)24-16-19-27-28(21-24)36-37(26-11-7-4-8-12-26)30(27)23-9-5-3-6-10-23/h4,7-8,11-21,23H,3,5-6,9-10H2,1-2H3,(H,34,41)(H,35,40)(H,38,39)
InChIKeySYGHIWLJPJOZQN-UHFFFAOYSA-N
XLogP6.32
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.66
LogP ≤ 56.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[[2-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid (CID 123900120) is 3-[4-[[2-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[[2-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[[2-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid is CC(C)(NC(=O)c1ccc2c(C3CCCCC3)n(-c3ccccc3)nc2c1)C(=O)Nc1ccc(C=CC(=O)O)cc1.
What is the InChIKey of 3-[4-[[2-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is SYGHIWLJPJOZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O4/c1-33(2,32(41)34-25-17-13-22(14-18-25)15-20-29(38)39)35-31(40)24-16-19-27-28(21-24)36-37(26-11-7-4-8-12-26)30(27)23-9-5-3-6-10-23/h4,7-8,11-21,23H,3,5-6,9-10H2,1-2H3,(H,34,41)(H,35,40)(H,38,39).
What are the key properties of 3-[4-[[2-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?
3-[4-[[2-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 550.66 g/mol, XLogP of 6.32, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 123900120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).