2-[2-methyl-1-[2-methyl-4-[(1-methyl-2,3-dihydroindol-2-yl)methoxy]benzoyl]indol-3-yl]acetic acid

C29H28N2O4 — CID 56657974

IUPAC2-[2-methyl-1-[2-methyl-4-[(1-methyl-2,3-dihydroindol-2-yl)methoxy]benzoyl]indol-3-yl]acetic acid
SMILESCc1cc(OCC2Cc3ccccc3N2C)ccc1C(=O)n1c(C)c(CC(=O)O)c2ccccc21
InChIInChI=1S/C29H28N2O4/c1-18-14-22(35-17-21-15-20-8-4-6-10-26(20)30(21)3)12-13-23(18)29(34)31-19(2)25(16-28(32)33)24-9-5-7-11-27(24)31/h4-14,21H,15-17H2,1-3H3,(H,32,33)
InChIKeyOMSPXIRBZDJEKN-UHFFFAOYSA-N
MW468.55 g/mol
LogP5.01
Rot. Bonds6

About 2-[2-methyl-1-[2-methyl-4-[(1-methyl-2,3-dihydroindol-2-yl)methoxy]benzoyl]indol-3-yl]acetic acid

2-[2-methyl-1-[2-methyl-4-[(1-methyl-2,3-dihydroindol-2-yl)methoxy]benzoyl]indol-3-yl]acetic acid (PubChem CID 56657974) has the molecular formula C29H28N2O4 and a molecular weight of 468.55 g/mol. Its IUPAC name is 2-[2-methyl-1-[2-methyl-4-[(1-methyl-2,3-dihydroindol-2-yl)methoxy]benzoyl]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-1-[2-methyl-4-[(1-methyl-2,3-dihydroindol-2-yl)methoxy]benzoyl]indol-3-yl]acetic acid
PubChem CID56657974
Molecular FormulaC29H28N2O4
Molecular Weight468.55 g/mol
Exact Mass468.20
IUPAC Name2-[2-methyl-1-[2-methyl-4-[(1-methyl-2,3-dihydroindol-2-yl)methoxy]benzoyl]indol-3-yl]acetic acid
SMILESCc1cc(OCC2Cc3ccccc3N2C)ccc1C(=O)n1c(C)c(CC(=O)O)c2ccccc21
InChIInChI=1S/C29H28N2O4/c1-18-14-22(35-17-21-15-20-8-4-6-10-26(20)30(21)3)12-13-23(18)29(34)31-19(2)25(16-28(32)33)24-9-5-7-11-27(24)31/h4-14,21H,15-17H2,1-3H3,(H,32,33)
InChIKeyOMSPXIRBZDJEKN-UHFFFAOYSA-N
XLogP5.01
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.55
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-1-[2-methyl-4-[(1-methyl-2,3-dihydroindol-2-yl)methoxy]benzoyl]indol-3-yl]acetic acid?
The IUPAC name of 2-[2-methyl-1-[2-methyl-4-[(1-methyl-2,3-dihydroindol-2-yl)methoxy]benzoyl]indol-3-yl]acetic acid (CID 56657974) is 2-[2-methyl-1-[2-methyl-4-[(1-methyl-2,3-dihydroindol-2-yl)methoxy]benzoyl]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[2-methyl-1-[2-methyl-4-[(1-methyl-2,3-dihydroindol-2-yl)methoxy]benzoyl]indol-3-yl]acetic acid?
The canonical SMILES for 2-[2-methyl-1-[2-methyl-4-[(1-methyl-2,3-dihydroindol-2-yl)methoxy]benzoyl]indol-3-yl]acetic acid is Cc1cc(OCC2Cc3ccccc3N2C)ccc1C(=O)n1c(C)c(CC(=O)O)c2ccccc21.
What is the InChIKey of 2-[2-methyl-1-[2-methyl-4-[(1-methyl-2,3-dihydroindol-2-yl)methoxy]benzoyl]indol-3-yl]acetic acid?
The InChIKey is OMSPXIRBZDJEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O4/c1-18-14-22(35-17-21-15-20-8-4-6-10-26(20)30(21)3)12-13-23(18)29(34)31-19(2)25(16-28(32)33)24-9-5-7-11-27(24)31/h4-14,21H,15-17H2,1-3H3,(H,32,33).
What are the key properties of 2-[2-methyl-1-[2-methyl-4-[(1-methyl-2,3-dihydroindol-2-yl)methoxy]benzoyl]indol-3-yl]acetic acid?
2-[2-methyl-1-[2-methyl-4-[(1-methyl-2,3-dihydroindol-2-yl)methoxy]benzoyl]indol-3-yl]acetic acid has a molecular weight of 468.55 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-1-[2-methyl-4-[(1-methyl-2,3-dihydroindol-2-yl)methoxy]benzoyl]indol-3-yl]acetic acid is sourced from PubChem (CID 56657974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).