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

C34H30N2O4 — CID 71074686

IUPAC2-[4-[[5-(3,4-dihydro-2H-chromen-3-ylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NC3COc4ccccc4C3)cc12
InChIInChI=1S/C34H30N2O4/c1-21-22(2)36(19-23-11-13-24(14-12-23)28-8-4-5-9-29(28)34(38)39)31-16-15-26(18-30(21)31)33(37)35-27-17-25-7-3-6-10-32(25)40-20-27/h3-16,18,27H,17,19-20H2,1-2H3,(H,35,37)(H,38,39)
InChIKeyXPCLROUCHIPBSJ-UHFFFAOYSA-N
MW530.62 g/mol
LogP6.41
Rot. Bonds6

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

2-[4-[[5-(3,4-dihydro-2H-chromen-3-ylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 71074686) has the molecular formula C34H30N2O4 and a molecular weight of 530.62 g/mol. Its IUPAC name is 2-[4-[[5-(3,4-dihydro-2H-chromen-3-ylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[5-(3,4-dihydro-2H-chromen-3-ylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
PubChem CID71074686
Molecular FormulaC34H30N2O4
Molecular Weight530.62 g/mol
Exact Mass530.22
IUPAC Name2-[4-[[5-(3,4-dihydro-2H-chromen-3-ylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NC3COc4ccccc4C3)cc12
InChIInChI=1S/C34H30N2O4/c1-21-22(2)36(19-23-11-13-24(14-12-23)28-8-4-5-9-29(28)34(38)39)31-16-15-26(18-30(21)31)33(37)35-27-17-25-7-3-6-10-32(25)40-20-27/h3-16,18,27H,17,19-20H2,1-2H3,(H,35,37)(H,38,39)
InChIKeyXPCLROUCHIPBSJ-UHFFFAOYSA-N
XLogP6.41
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.62
LogP ≤ 56.41
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-ylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[5-(3,4-dihydro-2H-chromen-3-ylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid (CID 71074686) is 2-[4-[[5-(3,4-dihydro-2H-chromen-3-ylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[5-(3,4-dihydro-2H-chromen-3-ylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[5-(3,4-dihydro-2H-chromen-3-ylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid is Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NC3COc4ccccc4C3)cc12.
What is the InChIKey of 2-[4-[[5-(3,4-dihydro-2H-chromen-3-ylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is XPCLROUCHIPBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N2O4/c1-21-22(2)36(19-23-11-13-24(14-12-23)28-8-4-5-9-29(28)34(38)39)31-16-15-26(18-30(21)31)33(37)35-27-17-25-7-3-6-10-32(25)40-20-27/h3-16,18,27H,17,19-20H2,1-2H3,(H,35,37)(H,38,39).
What are the key properties of 2-[4-[[5-(3,4-dihydro-2H-chromen-3-ylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[5-(3,4-dihydro-2H-chromen-3-ylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 530.62 g/mol, XLogP of 6.41, 6 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-ylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 71074686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).