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

C33H26N2O4 — CID 46882047

IUPAC3-[[1-[[6-[(3-carboxyphenyl)methyl]indol-1-yl]methyl]indol-6-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cc2ccc3ccn(Cn4ccc5ccc(Cc6cccc(C(=O)O)c6)cc54)c3c2)c1
InChIInChI=1S/C33H26N2O4/c36-32(37)28-5-1-3-22(17-28)15-24-7-9-26-11-13-34(30(26)19-24)21-35-14-12-27-10-8-25(20-31(27)35)16-23-4-2-6-29(18-23)33(38)39/h1-14,17-20H,15-16,21H2,(H,36,37)(H,38,39)
InChIKeyRGCLGVKWXBMOHJ-UHFFFAOYSA-N
MW514.58 g/mol
LogP6.68
Rot. Bonds8

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

3-[[1-[[6-[(3-carboxyphenyl)methyl]indol-1-yl]methyl]indol-6-yl]methyl]benzoic acid (PubChem CID 46882047) has the molecular formula C33H26N2O4 and a molecular weight of 514.58 g/mol. Its IUPAC name is 3-[[1-[[6-[(3-carboxyphenyl)methyl]indol-1-yl]methyl]indol-6-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[1-[[6-[(3-carboxyphenyl)methyl]indol-1-yl]methyl]indol-6-yl]methyl]benzoic acid
PubChem CID46882047
Molecular FormulaC33H26N2O4
Molecular Weight514.58 g/mol
Exact Mass514.19
IUPAC Name3-[[1-[[6-[(3-carboxyphenyl)methyl]indol-1-yl]methyl]indol-6-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cc2ccc3ccn(Cn4ccc5ccc(Cc6cccc(C(=O)O)c6)cc54)c3c2)c1
InChIInChI=1S/C33H26N2O4/c36-32(37)28-5-1-3-22(17-28)15-24-7-9-26-11-13-34(30(26)19-24)21-35-14-12-27-10-8-25(20-31(27)35)16-23-4-2-6-29(18-23)33(38)39/h1-14,17-20H,15-16,21H2,(H,36,37)(H,38,39)
InChIKeyRGCLGVKWXBMOHJ-UHFFFAOYSA-N
XLogP6.68
TPSA84.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.58
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[[6-[(3-carboxyphenyl)methyl]indol-1-yl]methyl]indol-6-yl]methyl]benzoic acid?
The IUPAC name of 3-[[1-[[6-[(3-carboxyphenyl)methyl]indol-1-yl]methyl]indol-6-yl]methyl]benzoic acid (CID 46882047) is 3-[[1-[[6-[(3-carboxyphenyl)methyl]indol-1-yl]methyl]indol-6-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[1-[[6-[(3-carboxyphenyl)methyl]indol-1-yl]methyl]indol-6-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[1-[[6-[(3-carboxyphenyl)methyl]indol-1-yl]methyl]indol-6-yl]methyl]benzoic acid is O=C(O)c1cccc(Cc2ccc3ccn(Cn4ccc5ccc(Cc6cccc(C(=O)O)c6)cc54)c3c2)c1.
What is the InChIKey of 3-[[1-[[6-[(3-carboxyphenyl)methyl]indol-1-yl]methyl]indol-6-yl]methyl]benzoic acid?
The InChIKey is RGCLGVKWXBMOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N2O4/c36-32(37)28-5-1-3-22(17-28)15-24-7-9-26-11-13-34(30(26)19-24)21-35-14-12-27-10-8-25(20-31(27)35)16-23-4-2-6-29(18-23)33(38)39/h1-14,17-20H,15-16,21H2,(H,36,37)(H,38,39).
What are the key properties of 3-[[1-[[6-[(3-carboxyphenyl)methyl]indol-1-yl]methyl]indol-6-yl]methyl]benzoic acid?
3-[[1-[[6-[(3-carboxyphenyl)methyl]indol-1-yl]methyl]indol-6-yl]methyl]benzoic acid has a molecular weight of 514.58 g/mol, XLogP of 6.68, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[[6-[(3-carboxyphenyl)methyl]indol-1-yl]methyl]indol-6-yl]methyl]benzoic acid is sourced from PubChem (CID 46882047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).