2-[1-[4-[[(2R)-1-ethyl-2,3-dihydroindol-2-yl]methoxy]-2-methylbenzoyl]-2-methylindol-3-yl]acetic acid

C30H30N2O4 — CID 53358921

IUPAC2-[1-[4-[[(2R)-1-ethyl-2,3-dihydroindol-2-yl]methoxy]-2-methylbenzoyl]-2-methylindol-3-yl]acetic acid
SMILESCCN1c2ccccc2C[C@@H]1COc1ccc(C(=O)n2c(C)c(CC(=O)O)c3ccccc32)c(C)c1
InChIInChI=1S/C30H30N2O4/c1-4-31-22(16-21-9-5-7-11-27(21)31)18-36-23-13-14-24(19(2)15-23)30(35)32-20(3)26(17-29(33)34)25-10-6-8-12-28(25)32/h5-15,22H,4,16-18H2,1-3H3,(H,33,34)/t22-/m1/s1
InChIKeyVAIYPASGHXDISO-JOCHJYFZSA-N
MW482.58 g/mol
LogP5.40
Rot. Bonds7

About 2-[1-[4-[[(2R)-1-ethyl-2,3-dihydroindol-2-yl]methoxy]-2-methylbenzoyl]-2-methylindol-3-yl]acetic acid

2-[1-[4-[[(2R)-1-ethyl-2,3-dihydroindol-2-yl]methoxy]-2-methylbenzoyl]-2-methylindol-3-yl]acetic acid (PubChem CID 53358921) has the molecular formula C30H30N2O4 and a molecular weight of 482.58 g/mol. Its IUPAC name is 2-[1-[4-[[(2R)-1-ethyl-2,3-dihydroindol-2-yl]methoxy]-2-methylbenzoyl]-2-methylindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-[[(2R)-1-ethyl-2,3-dihydroindol-2-yl]methoxy]-2-methylbenzoyl]-2-methylindol-3-yl]acetic acid
PubChem CID53358921
Molecular FormulaC30H30N2O4
Molecular Weight482.58 g/mol
Exact Mass482.22
IUPAC Name2-[1-[4-[[(2R)-1-ethyl-2,3-dihydroindol-2-yl]methoxy]-2-methylbenzoyl]-2-methylindol-3-yl]acetic acid
SMILESCCN1c2ccccc2C[C@@H]1COc1ccc(C(=O)n2c(C)c(CC(=O)O)c3ccccc32)c(C)c1
InChIInChI=1S/C30H30N2O4/c1-4-31-22(16-21-9-5-7-11-27(21)31)18-36-23-13-14-24(19(2)15-23)30(35)32-20(3)26(17-29(33)34)25-10-6-8-12-28(25)32/h5-15,22H,4,16-18H2,1-3H3,(H,33,34)/t22-/m1/s1
InChIKeyVAIYPASGHXDISO-JOCHJYFZSA-N
XLogP5.40
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[[(2R)-1-ethyl-2,3-dihydroindol-2-yl]methoxy]-2-methylbenzoyl]-2-methylindol-3-yl]acetic acid?
The IUPAC name of 2-[1-[4-[[(2R)-1-ethyl-2,3-dihydroindol-2-yl]methoxy]-2-methylbenzoyl]-2-methylindol-3-yl]acetic acid (CID 53358921) is 2-[1-[4-[[(2R)-1-ethyl-2,3-dihydroindol-2-yl]methoxy]-2-methylbenzoyl]-2-methylindol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-[[(2R)-1-ethyl-2,3-dihydroindol-2-yl]methoxy]-2-methylbenzoyl]-2-methylindol-3-yl]acetic acid?
The canonical SMILES for 2-[1-[4-[[(2R)-1-ethyl-2,3-dihydroindol-2-yl]methoxy]-2-methylbenzoyl]-2-methylindol-3-yl]acetic acid is CCN1c2ccccc2C[C@@H]1COc1ccc(C(=O)n2c(C)c(CC(=O)O)c3ccccc32)c(C)c1.
What is the InChIKey of 2-[1-[4-[[(2R)-1-ethyl-2,3-dihydroindol-2-yl]methoxy]-2-methylbenzoyl]-2-methylindol-3-yl]acetic acid?
The InChIKey is VAIYPASGHXDISO-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H30N2O4/c1-4-31-22(16-21-9-5-7-11-27(21)31)18-36-23-13-14-24(19(2)15-23)30(35)32-20(3)26(17-29(33)34)25-10-6-8-12-28(25)32/h5-15,22H,4,16-18H2,1-3H3,(H,33,34)/t22-/m1/s1.
What are the key properties of 2-[1-[4-[[(2R)-1-ethyl-2,3-dihydroindol-2-yl]methoxy]-2-methylbenzoyl]-2-methylindol-3-yl]acetic acid?
2-[1-[4-[[(2R)-1-ethyl-2,3-dihydroindol-2-yl]methoxy]-2-methylbenzoyl]-2-methylindol-3-yl]acetic acid has a molecular weight of 482.58 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[[(2R)-1-ethyl-2,3-dihydroindol-2-yl]methoxy]-2-methylbenzoyl]-2-methylindol-3-yl]acetic acid is sourced from PubChem (CID 53358921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).