3-chloro-4-[[cyclohexyl-(2-phenylindazol-3-yl)carbamoyl]amino]benzoic acid

C27H25ClN4O3 — CID 45110884

IUPAC3-chloro-4-[[cyclohexyl-(2-phenylindazol-3-yl)carbamoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)N(c2c3ccccc3nn2-c2ccccc2)C2CCCCC2)c(Cl)c1
InChIInChI=1S/C27H25ClN4O3/c28-22-17-18(26(33)34)15-16-24(22)29-27(35)31(19-9-3-1-4-10-19)25-21-13-7-8-14-23(21)30-32(25)20-11-5-2-6-12-20/h2,5-8,11-17,19H,1,3-4,9-10H2,(H,29,35)(H,33,34)
InChIKeyPUFXNQNVLNLFCT-UHFFFAOYSA-N
MW488.98 g/mol
LogP6.75
Rot. Bonds5

About 3-chloro-4-[[cyclohexyl-(2-phenylindazol-3-yl)carbamoyl]amino]benzoic acid

3-chloro-4-[[cyclohexyl-(2-phenylindazol-3-yl)carbamoyl]amino]benzoic acid (PubChem CID 45110884) has the molecular formula C27H25ClN4O3 and a molecular weight of 488.98 g/mol. Its IUPAC name is 3-chloro-4-[[cyclohexyl-(2-phenylindazol-3-yl)carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[[cyclohexyl-(2-phenylindazol-3-yl)carbamoyl]amino]benzoic acid
PubChem CID45110884
Molecular FormulaC27H25ClN4O3
Molecular Weight488.98 g/mol
Exact Mass488.16
IUPAC Name3-chloro-4-[[cyclohexyl-(2-phenylindazol-3-yl)carbamoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)N(c2c3ccccc3nn2-c2ccccc2)C2CCCCC2)c(Cl)c1
InChIInChI=1S/C27H25ClN4O3/c28-22-17-18(26(33)34)15-16-24(22)29-27(35)31(19-9-3-1-4-10-19)25-21-13-7-8-14-23(21)30-32(25)20-11-5-2-6-12-20/h2,5-8,11-17,19H,1,3-4,9-10H2,(H,29,35)(H,33,34)
InChIKeyPUFXNQNVLNLFCT-UHFFFAOYSA-N
XLogP6.75
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.98
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[cyclohexyl-(2-phenylindazol-3-yl)carbamoyl]amino]benzoic acid?
The IUPAC name of 3-chloro-4-[[cyclohexyl-(2-phenylindazol-3-yl)carbamoyl]amino]benzoic acid (CID 45110884) is 3-chloro-4-[[cyclohexyl-(2-phenylindazol-3-yl)carbamoyl]amino]benzoic acid.
What is the SMILES notation for 3-chloro-4-[[cyclohexyl-(2-phenylindazol-3-yl)carbamoyl]amino]benzoic acid?
The canonical SMILES for 3-chloro-4-[[cyclohexyl-(2-phenylindazol-3-yl)carbamoyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)N(c2c3ccccc3nn2-c2ccccc2)C2CCCCC2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[[cyclohexyl-(2-phenylindazol-3-yl)carbamoyl]amino]benzoic acid?
The InChIKey is PUFXNQNVLNLFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O3/c28-22-17-18(26(33)34)15-16-24(22)29-27(35)31(19-9-3-1-4-10-19)25-21-13-7-8-14-23(21)30-32(25)20-11-5-2-6-12-20/h2,5-8,11-17,19H,1,3-4,9-10H2,(H,29,35)(H,33,34).
What are the key properties of 3-chloro-4-[[cyclohexyl-(2-phenylindazol-3-yl)carbamoyl]amino]benzoic acid?
3-chloro-4-[[cyclohexyl-(2-phenylindazol-3-yl)carbamoyl]amino]benzoic acid has a molecular weight of 488.98 g/mol, XLogP of 6.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[cyclohexyl-(2-phenylindazol-3-yl)carbamoyl]amino]benzoic acid is sourced from PubChem (CID 45110884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).