3-[[6-[1-[(3-methylbenzotriazol-5-yl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid

C32H25N5O2 — CID 90682153

IUPAC3-[[6-[1-[(3-methylbenzotriazol-5-yl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
SMILESCn1nnc2ccc(Cn3ccc4ccc(-c5ccc6ccn(Cc7cccc(C(=O)O)c7)c6c5)cc43)cc21
InChIInChI=1S/C32H25N5O2/c1-35-31-16-22(5-10-28(31)33-34-35)20-37-14-12-24-7-9-26(18-30(24)37)25-8-6-23-11-13-36(29(23)17-25)19-21-3-2-4-27(15-21)32(38)39/h2-18H,19-20H2,1H3,(H,38,39)
InChIKeyGXERSTHLOAYXEE-UHFFFAOYSA-N
MW511.59 g/mol
LogP6.34
Rot. Bonds6

About 3-[[6-[1-[(3-methylbenzotriazol-5-yl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid

3-[[6-[1-[(3-methylbenzotriazol-5-yl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid (PubChem CID 90682153) has the molecular formula C32H25N5O2 and a molecular weight of 511.59 g/mol. Its IUPAC name is 3-[[6-[1-[(3-methylbenzotriazol-5-yl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[6-[1-[(3-methylbenzotriazol-5-yl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
PubChem CID90682153
Molecular FormulaC32H25N5O2
Molecular Weight511.59 g/mol
Exact Mass511.20
IUPAC Name3-[[6-[1-[(3-methylbenzotriazol-5-yl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
SMILESCn1nnc2ccc(Cn3ccc4ccc(-c5ccc6ccn(Cc7cccc(C(=O)O)c7)c6c5)cc43)cc21
InChIInChI=1S/C32H25N5O2/c1-35-31-16-22(5-10-28(31)33-34-35)20-37-14-12-24-7-9-26(18-30(24)37)25-8-6-23-11-13-36(29(23)17-25)19-21-3-2-4-27(15-21)32(38)39/h2-18H,19-20H2,1H3,(H,38,39)
InChIKeyGXERSTHLOAYXEE-UHFFFAOYSA-N
XLogP6.34
TPSA77.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.59
LogP ≤ 56.34
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-methylbenzotriazol-5-yl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[6-[1-[(3-methylbenzotriazol-5-yl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid (CID 90682153) is 3-[[6-[1-[(3-methylbenzotriazol-5-yl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[6-[1-[(3-methylbenzotriazol-5-yl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[6-[1-[(3-methylbenzotriazol-5-yl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid is Cn1nnc2ccc(Cn3ccc4ccc(-c5ccc6ccn(Cc7cccc(C(=O)O)c7)c6c5)cc43)cc21.
What is the InChIKey of 3-[[6-[1-[(3-methylbenzotriazol-5-yl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid?
The InChIKey is GXERSTHLOAYXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25N5O2/c1-35-31-16-22(5-10-28(31)33-34-35)20-37-14-12-24-7-9-26(18-30(24)37)25-8-6-23-11-13-36(29(23)17-25)19-21-3-2-4-27(15-21)32(38)39/h2-18H,19-20H2,1H3,(H,38,39).
What are the key properties of 3-[[6-[1-[(3-methylbenzotriazol-5-yl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid?
3-[[6-[1-[(3-methylbenzotriazol-5-yl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid has a molecular weight of 511.59 g/mol, XLogP of 6.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[1-[(3-methylbenzotriazol-5-yl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 90682153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).