3-[[6-[1-[(3-methoxycarbonylphenyl)methyl]indazol-6-yl]indol-1-yl]methyl]benzoic acid

C32H25N3O4 — CID 146001223

IUPAC3-[[6-[1-[(3-methoxycarbonylphenyl)methyl]indazol-6-yl]indol-1-yl]methyl]benzoic acid
SMILESCOC(=O)c1cccc(Cn2ncc3ccc(-c4ccc5ccn(Cc6cccc(C(=O)O)c6)c5c4)cc32)c1
InChIInChI=1S/C32H25N3O4/c1-39-32(38)27-7-3-5-22(15-27)20-35-30-17-25(10-11-28(30)18-33-35)24-9-8-23-12-13-34(29(23)16-24)19-21-4-2-6-26(14-21)31(36)37/h2-18H,19-20H2,1H3,(H,36,37)
InChIKeyOWEONJFWUSDZMK-UHFFFAOYSA-N
MW515.57 g/mol
LogP6.24
Rot. Bonds7

About 3-[[6-[1-[(3-methoxycarbonylphenyl)methyl]indazol-6-yl]indol-1-yl]methyl]benzoic acid

3-[[6-[1-[(3-methoxycarbonylphenyl)methyl]indazol-6-yl]indol-1-yl]methyl]benzoic acid (PubChem CID 146001223) has the molecular formula C32H25N3O4 and a molecular weight of 515.57 g/mol. Its IUPAC name is 3-[[6-[1-[(3-methoxycarbonylphenyl)methyl]indazol-6-yl]indol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[6-[1-[(3-methoxycarbonylphenyl)methyl]indazol-6-yl]indol-1-yl]methyl]benzoic acid
PubChem CID146001223
Molecular FormulaC32H25N3O4
Molecular Weight515.57 g/mol
Exact Mass515.18
IUPAC Name3-[[6-[1-[(3-methoxycarbonylphenyl)methyl]indazol-6-yl]indol-1-yl]methyl]benzoic acid
SMILESCOC(=O)c1cccc(Cn2ncc3ccc(-c4ccc5ccn(Cc6cccc(C(=O)O)c6)c5c4)cc32)c1
InChIInChI=1S/C32H25N3O4/c1-39-32(38)27-7-3-5-22(15-27)20-35-30-17-25(10-11-28(30)18-33-35)24-9-8-23-12-13-34(29(23)16-24)19-21-4-2-6-26(14-21)31(36)37/h2-18H,19-20H2,1H3,(H,36,37)
InChIKeyOWEONJFWUSDZMK-UHFFFAOYSA-N
XLogP6.24
TPSA86.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.57
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[1-[(3-methoxycarbonylphenyl)methyl]indazol-6-yl]indol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[6-[1-[(3-methoxycarbonylphenyl)methyl]indazol-6-yl]indol-1-yl]methyl]benzoic acid (CID 146001223) is 3-[[6-[1-[(3-methoxycarbonylphenyl)methyl]indazol-6-yl]indol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[6-[1-[(3-methoxycarbonylphenyl)methyl]indazol-6-yl]indol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[6-[1-[(3-methoxycarbonylphenyl)methyl]indazol-6-yl]indol-1-yl]methyl]benzoic acid is COC(=O)c1cccc(Cn2ncc3ccc(-c4ccc5ccn(Cc6cccc(C(=O)O)c6)c5c4)cc32)c1.
What is the InChIKey of 3-[[6-[1-[(3-methoxycarbonylphenyl)methyl]indazol-6-yl]indol-1-yl]methyl]benzoic acid?
The InChIKey is OWEONJFWUSDZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25N3O4/c1-39-32(38)27-7-3-5-22(15-27)20-35-30-17-25(10-11-28(30)18-33-35)24-9-8-23-12-13-34(29(23)16-24)19-21-4-2-6-26(14-21)31(36)37/h2-18H,19-20H2,1H3,(H,36,37).
What are the key properties of 3-[[6-[1-[(3-methoxycarbonylphenyl)methyl]indazol-6-yl]indol-1-yl]methyl]benzoic acid?
3-[[6-[1-[(3-methoxycarbonylphenyl)methyl]indazol-6-yl]indol-1-yl]methyl]benzoic acid has a molecular weight of 515.57 g/mol, XLogP of 6.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[1-[(3-methoxycarbonylphenyl)methyl]indazol-6-yl]indol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 146001223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).