N-(2-hydroxyethyl)-3-[2-[(3-methoxyphenyl)methyl]indazol-4-yl]benzamide;3-[2-[(3-methoxyphenyl)methyl]indazol-4-yl]benzoic acid

C46H41N5O6 — CID 67185541

IUPACN-(2-hydroxyethyl)-3-[2-[(3-methoxyphenyl)methyl]indazol-4-yl]benzamide;3-[2-[(3-methoxyphenyl)methyl]indazol-4-yl]benzoic acid
SMILESCOc1cccc(Cn2cc3c(-c4cccc(C(=O)NCCO)c4)cccc3n2)c1.COc1cccc(Cn2cc3c(-c4cccc(C(=O)O)c4)cccc3n2)c1
InChIInChI=1S/C24H23N3O3.C22H18N2O3/c1-30-20-8-2-5-17(13-20)15-27-16-22-21(9-4-10-23(22)26-27)18-6-3-7-19(14-18)24(29)25-11-12-28;1-27-18-8-2-5-15(11-18)13-24-14-20-19(9-4-10-21(20)23-24)16-6-3-7-17(12-16)22(25)26/h2-10,13-14,16,28H,11-12,15H2,1H3,(H,25,29);2-12,14H,13H2,1H3,(H,25,26)
InChIKeyZOTWRMQNZDSMRU-UHFFFAOYSA-N
MW759.86 g/mol
LogP7.94
Rot. Bonds12

About N-(2-hydroxyethyl)-3-[2-[(3-methoxyphenyl)methyl]indazol-4-yl]benzamide;3-[2-[(3-methoxyphenyl)methyl]indazol-4-yl]benzoic acid

N-(2-hydroxyethyl)-3-[2-[(3-methoxyphenyl)methyl]indazol-4-yl]benzamide;3-[2-[(3-methoxyphenyl)methyl]indazol-4-yl]benzoic acid (PubChem CID 67185541) has the molecular formula C46H41N5O6 and a molecular weight of 759.86 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-3-[2-[(3-methoxyphenyl)methyl]indazol-4-yl]benzamide;3-[2-[(3-methoxyphenyl)methyl]indazol-4-yl]benzoic acid.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-3-[2-[(3-methoxyphenyl)methyl]indazol-4-yl]benzamide;3-[2-[(3-methoxyphenyl)methyl]indazol-4-yl]benzoic acid
PubChem CID67185541
Molecular FormulaC46H41N5O6
Molecular Weight759.86 g/mol
Exact Mass759.31
IUPAC NameN-(2-hydroxyethyl)-3-[2-[(3-methoxyphenyl)methyl]indazol-4-yl]benzamide;3-[2-[(3-methoxyphenyl)methyl]indazol-4-yl]benzoic acid
SMILESCOc1cccc(Cn2cc3c(-c4cccc(C(=O)NCCO)c4)cccc3n2)c1.COc1cccc(Cn2cc3c(-c4cccc(C(=O)O)c4)cccc3n2)c1
InChIInChI=1S/C24H23N3O3.C22H18N2O3/c1-30-20-8-2-5-17(13-20)15-27-16-22-21(9-4-10-23(22)26-27)18-6-3-7-19(14-18)24(29)25-11-12-28;1-27-18-8-2-5-15(11-18)13-24-14-20-19(9-4-10-21(20)23-24)16-6-3-7-17(12-16)22(25)26/h2-10,13-14,16,28H,11-12,15H2,1H3,(H,25,29);2-12,14H,13H2,1H3,(H,25,26)
InChIKeyZOTWRMQNZDSMRU-UHFFFAOYSA-N
XLogP7.94
TPSA140.73 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.86
LogP ≤ 57.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-3-[2-[(3-methoxyphenyl)methyl]indazol-4-yl]benzamide;3-[2-[(3-methoxyphenyl)methyl]indazol-4-yl]benzoic acid?
The IUPAC name of N-(2-hydroxyethyl)-3-[2-[(3-methoxyphenyl)methyl]indazol-4-yl]benzamide;3-[2-[(3-methoxyphenyl)methyl]indazol-4-yl]benzoic acid (CID 67185541) is N-(2-hydroxyethyl)-3-[2-[(3-methoxyphenyl)methyl]indazol-4-yl]benzamide;3-[2-[(3-methoxyphenyl)methyl]indazol-4-yl]benzoic acid.
What is the SMILES notation for N-(2-hydroxyethyl)-3-[2-[(3-methoxyphenyl)methyl]indazol-4-yl]benzamide;3-[2-[(3-methoxyphenyl)methyl]indazol-4-yl]benzoic acid?
The canonical SMILES for N-(2-hydroxyethyl)-3-[2-[(3-methoxyphenyl)methyl]indazol-4-yl]benzamide;3-[2-[(3-methoxyphenyl)methyl]indazol-4-yl]benzoic acid is COc1cccc(Cn2cc3c(-c4cccc(C(=O)NCCO)c4)cccc3n2)c1.COc1cccc(Cn2cc3c(-c4cccc(C(=O)O)c4)cccc3n2)c1.
What is the InChIKey of N-(2-hydroxyethyl)-3-[2-[(3-methoxyphenyl)methyl]indazol-4-yl]benzamide;3-[2-[(3-methoxyphenyl)methyl]indazol-4-yl]benzoic acid?
The InChIKey is ZOTWRMQNZDSMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3.C22H18N2O3/c1-30-20-8-2-5-17(13-20)15-27-16-22-21(9-4-10-23(22)26-27)18-6-3-7-19(14-18)24(29)25-11-12-28;1-27-18-8-2-5-15(11-18)13-24-14-20-19(9-4-10-21(20)23-24)16-6-3-7-17(12-16)22(25)26/h2-10,13-14,16,28H,11-12,15H2,1H3,(H,25,29);2-12,14H,13H2,1H3,(H,25,26).
What are the key properties of N-(2-hydroxyethyl)-3-[2-[(3-methoxyphenyl)methyl]indazol-4-yl]benzamide;3-[2-[(3-methoxyphenyl)methyl]indazol-4-yl]benzoic acid?
N-(2-hydroxyethyl)-3-[2-[(3-methoxyphenyl)methyl]indazol-4-yl]benzamide;3-[2-[(3-methoxyphenyl)methyl]indazol-4-yl]benzoic acid has a molecular weight of 759.86 g/mol, XLogP of 7.94, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-3-[2-[(3-methoxyphenyl)methyl]indazol-4-yl]benzamide;3-[2-[(3-methoxyphenyl)methyl]indazol-4-yl]benzoic acid is sourced from PubChem (CID 67185541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).