3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindole-3-carbonyl]benzoic acid

C34H30N2O5 — CID 10816397

IUPAC3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindole-3-carbonyl]benzoic acid
SMILESCN(CCc1ccccc1)C(=O)Cn1cc(C(=O)c2cccc(C(=O)O)c2)c2cc(OCc3ccccc3)ccc21
InChIInChI=1S/C34H30N2O5/c1-35(18-17-24-9-4-2-5-10-24)32(37)22-36-21-30(33(38)26-13-8-14-27(19-26)34(39)40)29-20-28(15-16-31(29)36)41-23-25-11-6-3-7-12-25/h2-16,19-21H,17-18,22-23H2,1H3,(H,39,40)
InChIKeyLULYDPFHEYWAJZ-UHFFFAOYSA-N
MW546.62 g/mol
LogP5.85
Rot. Bonds11

About 3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindole-3-carbonyl]benzoic acid

3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindole-3-carbonyl]benzoic acid (PubChem CID 10816397) has the molecular formula C34H30N2O5 and a molecular weight of 546.62 g/mol. Its IUPAC name is 3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindole-3-carbonyl]benzoic acid.

Molecular Properties

Compound Name3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindole-3-carbonyl]benzoic acid
PubChem CID10816397
Molecular FormulaC34H30N2O5
Molecular Weight546.62 g/mol
Exact Mass546.22
IUPAC Name3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindole-3-carbonyl]benzoic acid
SMILESCN(CCc1ccccc1)C(=O)Cn1cc(C(=O)c2cccc(C(=O)O)c2)c2cc(OCc3ccccc3)ccc21
InChIInChI=1S/C34H30N2O5/c1-35(18-17-24-9-4-2-5-10-24)32(37)22-36-21-30(33(38)26-13-8-14-27(19-26)34(39)40)29-20-28(15-16-31(29)36)41-23-25-11-6-3-7-12-25/h2-16,19-21H,17-18,22-23H2,1H3,(H,39,40)
InChIKeyLULYDPFHEYWAJZ-UHFFFAOYSA-N
XLogP5.85
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.62
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindole-3-carbonyl]benzoic acid?
The IUPAC name of 3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindole-3-carbonyl]benzoic acid (CID 10816397) is 3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindole-3-carbonyl]benzoic acid.
What is the SMILES notation for 3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindole-3-carbonyl]benzoic acid?
The canonical SMILES for 3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindole-3-carbonyl]benzoic acid is CN(CCc1ccccc1)C(=O)Cn1cc(C(=O)c2cccc(C(=O)O)c2)c2cc(OCc3ccccc3)ccc21.
What is the InChIKey of 3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindole-3-carbonyl]benzoic acid?
The InChIKey is LULYDPFHEYWAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N2O5/c1-35(18-17-24-9-4-2-5-10-24)32(37)22-36-21-30(33(38)26-13-8-14-27(19-26)34(39)40)29-20-28(15-16-31(29)36)41-23-25-11-6-3-7-12-25/h2-16,19-21H,17-18,22-23H2,1H3,(H,39,40).
What are the key properties of 3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindole-3-carbonyl]benzoic acid?
3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindole-3-carbonyl]benzoic acid has a molecular weight of 546.62 g/mol, XLogP of 5.85, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindole-3-carbonyl]benzoic acid is sourced from PubChem (CID 10816397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).