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

C34H28N2O4 — CID 90682143

IUPAC3-[[6-[1-[(3-ethoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
SMILESCCOC(=O)c1cccc(Cn2ccc3ccc(-c4ccc5ccn(Cc6cccc(C(=O)O)c6)c5c4)cc32)c1
InChIInChI=1S/C34H28N2O4/c1-2-40-34(39)30-8-4-6-24(18-30)22-36-16-14-26-10-12-28(20-32(26)36)27-11-9-25-13-15-35(31(25)19-27)21-23-5-3-7-29(17-23)33(37)38/h3-20H,2,21-22H2,1H3,(H,37,38)
InChIKeyXGWPJFFAOLLROJ-UHFFFAOYSA-N
MW528.61 g/mol
LogP7.23
Rot. Bonds8

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

3-[[6-[1-[(3-ethoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid (PubChem CID 90682143) has the molecular formula C34H28N2O4 and a molecular weight of 528.61 g/mol. Its IUPAC name is 3-[[6-[1-[(3-ethoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[6-[1-[(3-ethoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
PubChem CID90682143
Molecular FormulaC34H28N2O4
Molecular Weight528.61 g/mol
Exact Mass528.20
IUPAC Name3-[[6-[1-[(3-ethoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
SMILESCCOC(=O)c1cccc(Cn2ccc3ccc(-c4ccc5ccn(Cc6cccc(C(=O)O)c6)c5c4)cc32)c1
InChIInChI=1S/C34H28N2O4/c1-2-40-34(39)30-8-4-6-24(18-30)22-36-16-14-26-10-12-28(20-32(26)36)27-11-9-25-13-15-35(31(25)19-27)21-23-5-3-7-29(17-23)33(37)38/h3-20H,2,21-22H2,1H3,(H,37,38)
InChIKeyXGWPJFFAOLLROJ-UHFFFAOYSA-N
XLogP7.23
TPSA73.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.61
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[1-[(3-ethoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[6-[1-[(3-ethoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid (CID 90682143) is 3-[[6-[1-[(3-ethoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[6-[1-[(3-ethoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[6-[1-[(3-ethoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid is CCOC(=O)c1cccc(Cn2ccc3ccc(-c4ccc5ccn(Cc6cccc(C(=O)O)c6)c5c4)cc32)c1.
What is the InChIKey of 3-[[6-[1-[(3-ethoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid?
The InChIKey is XGWPJFFAOLLROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N2O4/c1-2-40-34(39)30-8-4-6-24(18-30)22-36-16-14-26-10-12-28(20-32(26)36)27-11-9-25-13-15-35(31(25)19-27)21-23-5-3-7-29(17-23)33(37)38/h3-20H,2,21-22H2,1H3,(H,37,38).
What are the key properties of 3-[[6-[1-[(3-ethoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid?
3-[[6-[1-[(3-ethoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid has a molecular weight of 528.61 g/mol, XLogP of 7.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[1-[(3-ethoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 90682143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).