2-[4-[[5-(3,4-dihydro-2H-chromen-3-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid

C35H32N2O4 — CID 71074771

IUPAC2-[4-[[5-(3,4-dihydro-2H-chromen-3-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCC3COc4ccccc4C3)cc12
InChIInChI=1S/C35H32N2O4/c1-22-23(2)37(20-24-11-13-26(14-12-24)29-8-4-5-9-30(29)35(39)40)32-16-15-28(18-31(22)32)34(38)36-19-25-17-27-7-3-6-10-33(27)41-21-25/h3-16,18,25H,17,19-21H2,1-2H3,(H,36,38)(H,39,40)
InChIKeyMBGGATWAWMXBBU-UHFFFAOYSA-N
MW544.65 g/mol
LogP6.65
Rot. Bonds7

About 2-[4-[[5-(3,4-dihydro-2H-chromen-3-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[5-(3,4-dihydro-2H-chromen-3-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 71074771) has the molecular formula C35H32N2O4 and a molecular weight of 544.65 g/mol. Its IUPAC name is 2-[4-[[5-(3,4-dihydro-2H-chromen-3-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[5-(3,4-dihydro-2H-chromen-3-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
PubChem CID71074771
Molecular FormulaC35H32N2O4
Molecular Weight544.65 g/mol
Exact Mass544.24
IUPAC Name2-[4-[[5-(3,4-dihydro-2H-chromen-3-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCC3COc4ccccc4C3)cc12
InChIInChI=1S/C35H32N2O4/c1-22-23(2)37(20-24-11-13-26(14-12-24)29-8-4-5-9-30(29)35(39)40)32-16-15-28(18-31(22)32)34(38)36-19-25-17-27-7-3-6-10-33(27)41-21-25/h3-16,18,25H,17,19-21H2,1-2H3,(H,36,38)(H,39,40)
InChIKeyMBGGATWAWMXBBU-UHFFFAOYSA-N
XLogP6.65
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.65
LogP ≤ 56.65
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-[[5-(3,4-dihydro-2H-chromen-3-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[5-(3,4-dihydro-2H-chromen-3-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid (CID 71074771) is 2-[4-[[5-(3,4-dihydro-2H-chromen-3-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[5-(3,4-dihydro-2H-chromen-3-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[5-(3,4-dihydro-2H-chromen-3-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid is Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCC3COc4ccccc4C3)cc12.
What is the InChIKey of 2-[4-[[5-(3,4-dihydro-2H-chromen-3-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is MBGGATWAWMXBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N2O4/c1-22-23(2)37(20-24-11-13-26(14-12-24)29-8-4-5-9-30(29)35(39)40)32-16-15-28(18-31(22)32)34(38)36-19-25-17-27-7-3-6-10-33(27)41-21-25/h3-16,18,25H,17,19-21H2,1-2H3,(H,36,38)(H,39,40).
What are the key properties of 2-[4-[[5-(3,4-dihydro-2H-chromen-3-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[5-(3,4-dihydro-2H-chromen-3-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 544.65 g/mol, XLogP of 6.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(3,4-dihydro-2H-chromen-3-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 71074771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).