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

C31H27N3O3 — CID 122179686

IUPAC2-[4-[[2,3-dimethyl-5-(pyridin-3-ylmethylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3cccnc3)cc12
InChIInChI=1S/C31H27N3O3/c1-20-21(2)34(19-22-9-11-24(12-10-22)26-7-3-4-8-27(26)31(36)37)29-14-13-25(16-28(20)29)30(35)33-18-23-6-5-15-32-17-23/h3-17H,18-19H2,1-2H3,(H,33,35)(H,36,37)
InChIKeyLUWUEWQACOIVOR-UHFFFAOYSA-N
MW489.58 g/mol
LogP6.00
Rot. Bonds7

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

2-[4-[[2,3-dimethyl-5-(pyridin-3-ylmethylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 122179686) has the molecular formula C31H27N3O3 and a molecular weight of 489.58 g/mol. Its IUPAC name is 2-[4-[[2,3-dimethyl-5-(pyridin-3-ylmethylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2,3-dimethyl-5-(pyridin-3-ylmethylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid
PubChem CID122179686
Molecular FormulaC31H27N3O3
Molecular Weight489.58 g/mol
Exact Mass489.21
IUPAC Name2-[4-[[2,3-dimethyl-5-(pyridin-3-ylmethylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3cccnc3)cc12
InChIInChI=1S/C31H27N3O3/c1-20-21(2)34(19-22-9-11-24(12-10-22)26-7-3-4-8-27(26)31(36)37)29-14-13-25(16-28(20)29)30(35)33-18-23-6-5-15-32-17-23/h3-17H,18-19H2,1-2H3,(H,33,35)(H,36,37)
InChIKeyLUWUEWQACOIVOR-UHFFFAOYSA-N
XLogP6.00
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.58
LogP ≤ 56.00
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-(pyridin-3-ylmethylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2,3-dimethyl-5-(pyridin-3-ylmethylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid (CID 122179686) is 2-[4-[[2,3-dimethyl-5-(pyridin-3-ylmethylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2,3-dimethyl-5-(pyridin-3-ylmethylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2,3-dimethyl-5-(pyridin-3-ylmethylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid is Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3cccnc3)cc12.
What is the InChIKey of 2-[4-[[2,3-dimethyl-5-(pyridin-3-ylmethylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is LUWUEWQACOIVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O3/c1-20-21(2)34(19-22-9-11-24(12-10-22)26-7-3-4-8-27(26)31(36)37)29-14-13-25(16-28(20)29)30(35)33-18-23-6-5-15-32-17-23/h3-17H,18-19H2,1-2H3,(H,33,35)(H,36,37).
What are the key properties of 2-[4-[[2,3-dimethyl-5-(pyridin-3-ylmethylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[2,3-dimethyl-5-(pyridin-3-ylmethylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 489.58 g/mol, XLogP of 6.00, 7 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-(pyridin-3-ylmethylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 122179686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).