2-[[[4-[4-(cyclohexen-1-yl)phenyl]-1H-indazol-3-yl]amino]methyl]benzoic acid

C27H25N3O2 — CID 175799942

IUPAC2-[[[4-[4-(cyclohexen-1-yl)phenyl]-1H-indazol-3-yl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccccc1CNc1n[nH]c2cccc(-c3ccc(C4=CCCCC4)cc3)c12
InChIInChI=1S/C27H25N3O2/c31-27(32)23-10-5-4-9-21(23)17-28-26-25-22(11-6-12-24(25)29-30-26)20-15-13-19(14-16-20)18-7-2-1-3-8-18/h4-7,9-16H,1-3,8,17H2,(H,31,32)(H2,28,29,30)
InChIKeyRIQJGGRQRAQZCM-UHFFFAOYSA-N
MW423.52 g/mol
LogP6.50
Rot. Bonds6

About 2-[[[4-[4-(cyclohexen-1-yl)phenyl]-1H-indazol-3-yl]amino]methyl]benzoic acid

2-[[[4-[4-(cyclohexen-1-yl)phenyl]-1H-indazol-3-yl]amino]methyl]benzoic acid (PubChem CID 175799942) has the molecular formula C27H25N3O2 and a molecular weight of 423.52 g/mol. Its IUPAC name is 2-[[[4-[4-(cyclohexen-1-yl)phenyl]-1H-indazol-3-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[[4-[4-(cyclohexen-1-yl)phenyl]-1H-indazol-3-yl]amino]methyl]benzoic acid
PubChem CID175799942
Molecular FormulaC27H25N3O2
Molecular Weight423.52 g/mol
Exact Mass423.19
IUPAC Name2-[[[4-[4-(cyclohexen-1-yl)phenyl]-1H-indazol-3-yl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccccc1CNc1n[nH]c2cccc(-c3ccc(C4=CCCCC4)cc3)c12
InChIInChI=1S/C27H25N3O2/c31-27(32)23-10-5-4-9-21(23)17-28-26-25-22(11-6-12-24(25)29-30-26)20-15-13-19(14-16-20)18-7-2-1-3-8-18/h4-7,9-16H,1-3,8,17H2,(H,31,32)(H2,28,29,30)
InChIKeyRIQJGGRQRAQZCM-UHFFFAOYSA-N
XLogP6.50
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.52
LogP ≤ 56.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[[4-[4-(cyclohexen-1-yl)phenyl]-1H-indazol-3-yl]amino]methyl]benzoic acid?
The IUPAC name of 2-[[[4-[4-(cyclohexen-1-yl)phenyl]-1H-indazol-3-yl]amino]methyl]benzoic acid (CID 175799942) is 2-[[[4-[4-(cyclohexen-1-yl)phenyl]-1H-indazol-3-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 2-[[[4-[4-(cyclohexen-1-yl)phenyl]-1H-indazol-3-yl]amino]methyl]benzoic acid?
The canonical SMILES for 2-[[[4-[4-(cyclohexen-1-yl)phenyl]-1H-indazol-3-yl]amino]methyl]benzoic acid is O=C(O)c1ccccc1CNc1n[nH]c2cccc(-c3ccc(C4=CCCCC4)cc3)c12.
What is the InChIKey of 2-[[[4-[4-(cyclohexen-1-yl)phenyl]-1H-indazol-3-yl]amino]methyl]benzoic acid?
The InChIKey is RIQJGGRQRAQZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O2/c31-27(32)23-10-5-4-9-21(23)17-28-26-25-22(11-6-12-24(25)29-30-26)20-15-13-19(14-16-20)18-7-2-1-3-8-18/h4-7,9-16H,1-3,8,17H2,(H,31,32)(H2,28,29,30).
What are the key properties of 2-[[[4-[4-(cyclohexen-1-yl)phenyl]-1H-indazol-3-yl]amino]methyl]benzoic acid?
2-[[[4-[4-(cyclohexen-1-yl)phenyl]-1H-indazol-3-yl]amino]methyl]benzoic acid has a molecular weight of 423.52 g/mol, XLogP of 6.50, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-[4-(cyclohexen-1-yl)phenyl]-1H-indazol-3-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 175799942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).