3-(1-benzylindazol-3-yl)benzoic acid;5-(1-benzyl-6-methylindazol-3-yl)furan-2-carboxylic acid;[5-(1-benzyl-6-methylindazol-3-yl)furan-2-yl]methanol

C61H50N6O7 — CID 159312549

IUPAC3-(1-benzylindazol-3-yl)benzoic acid;5-(1-benzyl-6-methylindazol-3-yl)furan-2-carboxylic acid;[5-(1-benzyl-6-methylindazol-3-yl)furan-2-yl]methanol
SMILESCc1ccc2c(-c3ccc(C(=O)O)o3)nn(Cc3ccccc3)c2c1.Cc1ccc2c(-c3ccc(CO)o3)nn(Cc3ccccc3)c2c1.O=C(O)c1cccc(-c2nn(Cc3ccccc3)c3ccccc23)c1
InChIInChI=1S/C21H16N2O2.C20H16N2O3.C20H18N2O2/c24-21(25)17-10-6-9-16(13-17)20-18-11-4-5-12-19(18)23(22-20)14-15-7-2-1-3-8-15;1-13-7-8-15-16(11-13)22(12-14-5-3-2-4-6-14)21-19(15)17-9-10-18(25-17)20(23)24;1-14-7-9-17-18(11-14)22(12-15-5-3-2-4-6-15)21-20(17)19-10-8-16(13-23)24-19/h1-13H,14H2,(H,24,25);2-11H,12H2,1H3,(H,23,24);2-11,23H,12-13H2,1H3
InChIKeyLCSPYNVFPDUZFY-UHFFFAOYSA-N
MW979.11 g/mol
LogP12.95
Rot. Bonds12

About 3-(1-benzylindazol-3-yl)benzoic acid;5-(1-benzyl-6-methylindazol-3-yl)furan-2-carboxylic acid;[5-(1-benzyl-6-methylindazol-3-yl)furan-2-yl]methanol

3-(1-benzylindazol-3-yl)benzoic acid;5-(1-benzyl-6-methylindazol-3-yl)furan-2-carboxylic acid;[5-(1-benzyl-6-methylindazol-3-yl)furan-2-yl]methanol (PubChem CID 159312549) has the molecular formula C61H50N6O7 and a molecular weight of 979.11 g/mol. Its IUPAC name is 3-(1-benzylindazol-3-yl)benzoic acid;5-(1-benzyl-6-methylindazol-3-yl)furan-2-carboxylic acid;[5-(1-benzyl-6-methylindazol-3-yl)furan-2-yl]methanol.

Molecular Properties

Compound Name3-(1-benzylindazol-3-yl)benzoic acid;5-(1-benzyl-6-methylindazol-3-yl)furan-2-carboxylic acid;[5-(1-benzyl-6-methylindazol-3-yl)furan-2-yl]methanol
PubChem CID159312549
Molecular FormulaC61H50N6O7
Molecular Weight979.11 g/mol
Exact Mass978.37
IUPAC Name3-(1-benzylindazol-3-yl)benzoic acid;5-(1-benzyl-6-methylindazol-3-yl)furan-2-carboxylic acid;[5-(1-benzyl-6-methylindazol-3-yl)furan-2-yl]methanol
SMILESCc1ccc2c(-c3ccc(C(=O)O)o3)nn(Cc3ccccc3)c2c1.Cc1ccc2c(-c3ccc(CO)o3)nn(Cc3ccccc3)c2c1.O=C(O)c1cccc(-c2nn(Cc3ccccc3)c3ccccc23)c1
InChIInChI=1S/C21H16N2O2.C20H16N2O3.C20H18N2O2/c24-21(25)17-10-6-9-16(13-17)20-18-11-4-5-12-19(18)23(22-20)14-15-7-2-1-3-8-15;1-13-7-8-15-16(11-13)22(12-14-5-3-2-4-6-14)21-19(15)17-9-10-18(25-17)20(23)24;1-14-7-9-17-18(11-14)22(12-15-5-3-2-4-6-15)21-20(17)19-10-8-16(13-23)24-19/h1-13H,14H2,(H,24,25);2-11H,12H2,1H3,(H,23,24);2-11,23H,12-13H2,1H3
InChIKeyLCSPYNVFPDUZFY-UHFFFAOYSA-N
XLogP12.95
TPSA174.57 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500979.11
LogP ≤ 512.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylindazol-3-yl)benzoic acid;5-(1-benzyl-6-methylindazol-3-yl)furan-2-carboxylic acid;[5-(1-benzyl-6-methylindazol-3-yl)furan-2-yl]methanol?
The IUPAC name of 3-(1-benzylindazol-3-yl)benzoic acid;5-(1-benzyl-6-methylindazol-3-yl)furan-2-carboxylic acid;[5-(1-benzyl-6-methylindazol-3-yl)furan-2-yl]methanol (CID 159312549) is 3-(1-benzylindazol-3-yl)benzoic acid;5-(1-benzyl-6-methylindazol-3-yl)furan-2-carboxylic acid;[5-(1-benzyl-6-methylindazol-3-yl)furan-2-yl]methanol.
What is the SMILES notation for 3-(1-benzylindazol-3-yl)benzoic acid;5-(1-benzyl-6-methylindazol-3-yl)furan-2-carboxylic acid;[5-(1-benzyl-6-methylindazol-3-yl)furan-2-yl]methanol?
The canonical SMILES for 3-(1-benzylindazol-3-yl)benzoic acid;5-(1-benzyl-6-methylindazol-3-yl)furan-2-carboxylic acid;[5-(1-benzyl-6-methylindazol-3-yl)furan-2-yl]methanol is Cc1ccc2c(-c3ccc(C(=O)O)o3)nn(Cc3ccccc3)c2c1.Cc1ccc2c(-c3ccc(CO)o3)nn(Cc3ccccc3)c2c1.O=C(O)c1cccc(-c2nn(Cc3ccccc3)c3ccccc23)c1.
What is the InChIKey of 3-(1-benzylindazol-3-yl)benzoic acid;5-(1-benzyl-6-methylindazol-3-yl)furan-2-carboxylic acid;[5-(1-benzyl-6-methylindazol-3-yl)furan-2-yl]methanol?
The InChIKey is LCSPYNVFPDUZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O2.C20H16N2O3.C20H18N2O2/c24-21(25)17-10-6-9-16(13-17)20-18-11-4-5-12-19(18)23(22-20)14-15-7-2-1-3-8-15;1-13-7-8-15-16(11-13)22(12-14-5-3-2-4-6-14)21-19(15)17-9-10-18(25-17)20(23)24;1-14-7-9-17-18(11-14)22(12-15-5-3-2-4-6-15)21-20(17)19-10-8-16(13-23)24-19/h1-13H,14H2,(H,24,25);2-11H,12H2,1H3,(H,23,24);2-11,23H,12-13H2,1H3.
What are the key properties of 3-(1-benzylindazol-3-yl)benzoic acid;5-(1-benzyl-6-methylindazol-3-yl)furan-2-carboxylic acid;[5-(1-benzyl-6-methylindazol-3-yl)furan-2-yl]methanol?
3-(1-benzylindazol-3-yl)benzoic acid;5-(1-benzyl-6-methylindazol-3-yl)furan-2-carboxylic acid;[5-(1-benzyl-6-methylindazol-3-yl)furan-2-yl]methanol has a molecular weight of 979.11 g/mol, XLogP of 12.95, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylindazol-3-yl)benzoic acid;5-(1-benzyl-6-methylindazol-3-yl)furan-2-carboxylic acid;[5-(1-benzyl-6-methylindazol-3-yl)furan-2-yl]methanol is sourced from PubChem (CID 159312549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).