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

C26H23N3O2 — CID 175326524

IUPAC3-[[[4-[4-(cyclopenten-1-yl)phenyl]-1H-indazol-3-yl]amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNc2n[nH]c3cccc(-c4ccc(C5=CCCC5)cc4)c23)c1
InChIInChI=1S/C26H23N3O2/c30-26(31)21-8-3-5-17(15-21)16-27-25-24-22(9-4-10-23(24)28-29-25)20-13-11-19(12-14-20)18-6-1-2-7-18/h3-6,8-15H,1-2,7,16H2,(H,30,31)(H2,27,28,29)
InChIKeyRUBWYRSHFBHQQJ-UHFFFAOYSA-N
MW409.49 g/mol
LogP6.11
Rot. Bonds6

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

3-[[[4-[4-(cyclopenten-1-yl)phenyl]-1H-indazol-3-yl]amino]methyl]benzoic acid (PubChem CID 175326524) has the molecular formula C26H23N3O2 and a molecular weight of 409.49 g/mol. Its IUPAC name is 3-[[[4-[4-(cyclopenten-1-yl)phenyl]-1H-indazol-3-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[4-[4-(cyclopenten-1-yl)phenyl]-1H-indazol-3-yl]amino]methyl]benzoic acid
PubChem CID175326524
Molecular FormulaC26H23N3O2
Molecular Weight409.49 g/mol
Exact Mass409.18
IUPAC Name3-[[[4-[4-(cyclopenten-1-yl)phenyl]-1H-indazol-3-yl]amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNc2n[nH]c3cccc(-c4ccc(C5=CCCC5)cc4)c23)c1
InChIInChI=1S/C26H23N3O2/c30-26(31)21-8-3-5-17(15-21)16-27-25-24-22(9-4-10-23(24)28-29-25)20-13-11-19(12-14-20)18-6-1-2-7-18/h3-6,8-15H,1-2,7,16H2,(H,30,31)(H2,27,28,29)
InChIKeyRUBWYRSHFBHQQJ-UHFFFAOYSA-N
XLogP6.11
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.49
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[[[4-[4-(cyclopenten-1-yl)phenyl]-1H-indazol-3-yl]amino]methyl]benzoic acid with MolForge

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Related Compounds

2-[[[4-[4-(cyclohexen-1-yl)phenyl]-1H-indazol-3-yl]amino]methyl]benzoic acid
CID 175799942
3-[[[4-[4-(cyclohexen-1-yl)phenyl]-1-(2-hydroxyethyl)indazol-3-yl]amino]methyl]benzoic acid
CID 175799865
2-[2-[[[4-[6-(cyclohexen-1-yl)-3-pyridinyl]-1H-indazol-3-yl]amino]methyl]phenyl]acetic acid
CID 175326532
[[4-[4-(cyclohexen-1-yl)phenyl]-1H-indazol-3-yl]amino]methyl imidazole-1-carboxylate
CID 175799912
3-[[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]methyl]benzoic acid
CID 60893712
3-[[4-[4-(cyclohexen-1-yl)phenyl]-2-methylbenzimidazol-1-yl]methyl]benzoic acid
CID 175799949
3-[[(3-chloroquinoxalin-2-yl)amino]methyl]benzoic acid
CID 108778334
3-[3-[(cyclopropylamino)methyl]phenyl]-1H-indazole-5-carboxylic acid
CID 69422030
3-[[(6-carbamoyl-2-pyridinyl)amino]methyl]benzoic acid
CID 64588943
3-[[(2-chloroquinazolin-4-yl)amino]methyl]benzoic acid
CID 173357452
2-[(3-carboxyphenyl)methylamino]benzoic acid
CID 10468410
3-[[3-(trifluoromethyl)anilino]methyl]benzoic acid
CID 82095988

Frequently Asked Questions

What is the IUPAC name of 3-[[[4-[4-(cyclopenten-1-yl)phenyl]-1H-indazol-3-yl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[4-[4-(cyclopenten-1-yl)phenyl]-1H-indazol-3-yl]amino]methyl]benzoic acid (CID 175326524) is 3-[[[4-[4-(cyclopenten-1-yl)phenyl]-1H-indazol-3-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[4-[4-(cyclopenten-1-yl)phenyl]-1H-indazol-3-yl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[4-[4-(cyclopenten-1-yl)phenyl]-1H-indazol-3-yl]amino]methyl]benzoic acid is O=C(O)c1cccc(CNc2n[nH]c3cccc(-c4ccc(C5=CCCC5)cc4)c23)c1.
What is the InChIKey of 3-[[[4-[4-(cyclopenten-1-yl)phenyl]-1H-indazol-3-yl]amino]methyl]benzoic acid?
The InChIKey is RUBWYRSHFBHQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O2/c30-26(31)21-8-3-5-17(15-21)16-27-25-24-22(9-4-10-23(24)28-29-25)20-13-11-19(12-14-20)18-6-1-2-7-18/h3-6,8-15H,1-2,7,16H2,(H,30,31)(H2,27,28,29).
What are the key properties of 3-[[[4-[4-(cyclopenten-1-yl)phenyl]-1H-indazol-3-yl]amino]methyl]benzoic acid?
3-[[[4-[4-(cyclopenten-1-yl)phenyl]-1H-indazol-3-yl]amino]methyl]benzoic acid has a molecular weight of 409.49 g/mol, XLogP of 6.11, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[4-[4-(cyclopenten-1-yl)phenyl]-1H-indazol-3-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 175326524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).