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

C29H29N3O3 — CID 175799865

IUPAC3-[[[4-[4-(cyclohexen-1-yl)phenyl]-1-(2-hydroxyethyl)indazol-3-yl]amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNc2nn(CCO)c3cccc(-c4ccc(C5=CCCCC5)cc4)c23)c1
InChIInChI=1S/C29H29N3O3/c33-17-16-32-26-11-5-10-25(23-14-12-22(13-15-23)21-7-2-1-3-8-21)27(26)28(31-32)30-19-20-6-4-9-24(18-20)29(34)35/h4-7,9-15,18,33H,1-3,8,16-17,19H2,(H,30,31)(H,34,35)
InChIKeyRUMOORTVXUPZOD-UHFFFAOYSA-N
MW467.57 g/mol
LogP5.96
Rot. Bonds8

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

3-[[[4-[4-(cyclohexen-1-yl)phenyl]-1-(2-hydroxyethyl)indazol-3-yl]amino]methyl]benzoic acid (PubChem CID 175799865) has the molecular formula C29H29N3O3 and a molecular weight of 467.57 g/mol. Its IUPAC name is 3-[[[4-[4-(cyclohexen-1-yl)phenyl]-1-(2-hydroxyethyl)indazol-3-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[4-[4-(cyclohexen-1-yl)phenyl]-1-(2-hydroxyethyl)indazol-3-yl]amino]methyl]benzoic acid
PubChem CID175799865
Molecular FormulaC29H29N3O3
Molecular Weight467.57 g/mol
Exact Mass467.22
IUPAC Name3-[[[4-[4-(cyclohexen-1-yl)phenyl]-1-(2-hydroxyethyl)indazol-3-yl]amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNc2nn(CCO)c3cccc(-c4ccc(C5=CCCCC5)cc4)c23)c1
InChIInChI=1S/C29H29N3O3/c33-17-16-32-26-11-5-10-25(23-14-12-22(13-15-23)21-7-2-1-3-8-21)27(26)28(31-32)30-19-20-6-4-9-24(18-20)29(34)35/h4-7,9-15,18,33H,1-3,8,16-17,19H2,(H,30,31)(H,34,35)
InChIKeyRUMOORTVXUPZOD-UHFFFAOYSA-N
XLogP5.96
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[[4-[4-(cyclohexen-1-yl)phenyl]-1-(2-hydroxyethyl)indazol-3-yl]amino]methyl]benzoic acid with MolForge

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Related Compounds

3-[[[4-[4-(cyclopenten-1-yl)phenyl]-1H-indazol-3-yl]amino]methyl]benzoic acid
CID 175326524
3-[[4-[4-(cyclohexen-1-yl)phenyl]-2-methylbenzimidazol-1-yl]methyl]benzoic acid
CID 175799949
2-[[[4-[4-(cyclohexen-1-yl)phenyl]-1H-indazol-3-yl]amino]methyl]benzoic acid
CID 175799942
3-[[(3-chloroquinoxalin-2-yl)amino]methyl]benzoic acid
CID 108778334
[[4-[4-(cyclohexen-1-yl)phenyl]-1H-indazol-3-yl]amino]methyl imidazole-1-carboxylate
CID 175799912
3-[(pyrazolo[1,5-a]pyrazin-4-ylamino)methyl]benzoic acid
CID 104729385
3-[[4-(2-piperidin-1-ylethyl)anilino]methyl]benzoic acid
CID 122029535
2-[2-[[[4-[6-(cyclohexen-1-yl)-3-pyridinyl]-1H-indazol-3-yl]amino]methyl]phenyl]acetic acid
CID 175326532
3-[[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]methyl]benzoic acid
CID 60893712
3-[(2-bromo-4-methylanilino)methyl]benzoic acid
CID 103231664
3-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzoic acid
CID 114150242
3-[[2-(1-methylbenzimidazol-2-yl)propan-2-ylamino]methyl]benzoic acid
CID 122032985

Frequently Asked Questions

What is the IUPAC name of 3-[[[4-[4-(cyclohexen-1-yl)phenyl]-1-(2-hydroxyethyl)indazol-3-yl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[4-[4-(cyclohexen-1-yl)phenyl]-1-(2-hydroxyethyl)indazol-3-yl]amino]methyl]benzoic acid (CID 175799865) is 3-[[[4-[4-(cyclohexen-1-yl)phenyl]-1-(2-hydroxyethyl)indazol-3-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[4-[4-(cyclohexen-1-yl)phenyl]-1-(2-hydroxyethyl)indazol-3-yl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[4-[4-(cyclohexen-1-yl)phenyl]-1-(2-hydroxyethyl)indazol-3-yl]amino]methyl]benzoic acid is O=C(O)c1cccc(CNc2nn(CCO)c3cccc(-c4ccc(C5=CCCCC5)cc4)c23)c1.
What is the InChIKey of 3-[[[4-[4-(cyclohexen-1-yl)phenyl]-1-(2-hydroxyethyl)indazol-3-yl]amino]methyl]benzoic acid?
The InChIKey is RUMOORTVXUPZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O3/c33-17-16-32-26-11-5-10-25(23-14-12-22(13-15-23)21-7-2-1-3-8-21)27(26)28(31-32)30-19-20-6-4-9-24(18-20)29(34)35/h4-7,9-15,18,33H,1-3,8,16-17,19H2,(H,30,31)(H,34,35).
What are the key properties of 3-[[[4-[4-(cyclohexen-1-yl)phenyl]-1-(2-hydroxyethyl)indazol-3-yl]amino]methyl]benzoic acid?
3-[[[4-[4-(cyclohexen-1-yl)phenyl]-1-(2-hydroxyethyl)indazol-3-yl]amino]methyl]benzoic acid has a molecular weight of 467.57 g/mol, XLogP of 5.96, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[4-[4-(cyclohexen-1-yl)phenyl]-1-(2-hydroxyethyl)indazol-3-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 175799865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).