2-[4-[[5-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid

C33H30N2O5 — CID 155510840

IUPAC2-[4-[[5-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
SMILESCOc1cc(CNC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(-c3ccccc3C(=O)O)cc2)ccc1O
InChIInChI=1S/C33H30N2O5/c1-20-21(2)35(19-22-8-11-24(12-9-22)26-6-4-5-7-27(26)33(38)39)29-14-13-25(17-28(20)29)32(37)34-18-23-10-15-30(36)31(16-23)40-3/h4-17,36H,18-19H2,1-3H3,(H,34,37)(H,38,39)
InChIKeyNLEKZNINUFKMSL-UHFFFAOYSA-N
MW534.61 g/mol
LogP6.32
Rot. Bonds8

About 2-[4-[[5-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[5-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 155510840) has the molecular formula C33H30N2O5 and a molecular weight of 534.61 g/mol. Its IUPAC name is 2-[4-[[5-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[5-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
PubChem CID155510840
Molecular FormulaC33H30N2O5
Molecular Weight534.61 g/mol
Exact Mass534.22
IUPAC Name2-[4-[[5-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
SMILESCOc1cc(CNC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(-c3ccccc3C(=O)O)cc2)ccc1O
InChIInChI=1S/C33H30N2O5/c1-20-21(2)35(19-22-8-11-24(12-9-22)26-6-4-5-7-27(26)33(38)39)29-14-13-25(17-28(20)29)32(37)34-18-23-10-15-30(36)31(16-23)40-3/h4-17,36H,18-19H2,1-3H3,(H,34,37)(H,38,39)
InChIKeyNLEKZNINUFKMSL-UHFFFAOYSA-N
XLogP6.32
TPSA100.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.61
LogP ≤ 56.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[5-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid (CID 155510840) is 2-[4-[[5-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[5-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[5-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid is COc1cc(CNC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(-c3ccccc3C(=O)O)cc2)ccc1O.
What is the InChIKey of 2-[4-[[5-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is NLEKZNINUFKMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N2O5/c1-20-21(2)35(19-22-8-11-24(12-9-22)26-6-4-5-7-27(26)33(38)39)29-14-13-25(17-28(20)29)32(37)34-18-23-10-15-30(36)31(16-23)40-3/h4-17,36H,18-19H2,1-3H3,(H,34,37)(H,38,39).
What are the key properties of 2-[4-[[5-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[5-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 534.61 g/mol, XLogP of 6.32, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 155510840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).