2-[4-[[2,3-dimethyl-5-(phenacylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid

C33H28N2O4 — CID 50919238

IUPAC2-[4-[[2,3-dimethyl-5-(phenacylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCC(=O)c3ccccc3)cc12
InChIInChI=1S/C33H28N2O4/c1-21-22(2)35(20-23-12-14-24(15-13-23)27-10-6-7-11-28(27)33(38)39)30-17-16-26(18-29(21)30)32(37)34-19-31(36)25-8-4-3-5-9-25/h3-18H,19-20H2,1-2H3,(H,34,37)(H,38,39)
InChIKeyXSZVVKIGKRRVPW-UHFFFAOYSA-N
MW516.60 g/mol
LogP6.28
Rot. Bonds8

About 2-[4-[[2,3-dimethyl-5-(phenacylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[2,3-dimethyl-5-(phenacylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 50919238) has the molecular formula C33H28N2O4 and a molecular weight of 516.60 g/mol. Its IUPAC name is 2-[4-[[2,3-dimethyl-5-(phenacylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2,3-dimethyl-5-(phenacylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid
PubChem CID50919238
Molecular FormulaC33H28N2O4
Molecular Weight516.60 g/mol
Exact Mass516.20
IUPAC Name2-[4-[[2,3-dimethyl-5-(phenacylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCC(=O)c3ccccc3)cc12
InChIInChI=1S/C33H28N2O4/c1-21-22(2)35(20-23-12-14-24(15-13-23)27-10-6-7-11-28(27)33(38)39)30-17-16-26(18-29(21)30)32(37)34-19-31(36)25-8-4-3-5-9-25/h3-18H,19-20H2,1-2H3,(H,34,37)(H,38,39)
InChIKeyXSZVVKIGKRRVPW-UHFFFAOYSA-N
XLogP6.28
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.60
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[2,3-dimethyl-5-(phenacylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2,3-dimethyl-5-(phenacylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid (CID 50919238) is 2-[4-[[2,3-dimethyl-5-(phenacylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2,3-dimethyl-5-(phenacylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2,3-dimethyl-5-(phenacylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid is Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCC(=O)c3ccccc3)cc12.
What is the InChIKey of 2-[4-[[2,3-dimethyl-5-(phenacylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is XSZVVKIGKRRVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N2O4/c1-21-22(2)35(20-23-12-14-24(15-13-23)27-10-6-7-11-28(27)33(38)39)30-17-16-26(18-29(21)30)32(37)34-19-31(36)25-8-4-3-5-9-25/h3-18H,19-20H2,1-2H3,(H,34,37)(H,38,39).
What are the key properties of 2-[4-[[2,3-dimethyl-5-(phenacylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[2,3-dimethyl-5-(phenacylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 516.60 g/mol, XLogP of 6.28, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2,3-dimethyl-5-(phenacylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 50919238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).