2-[5-[[4-[[(2R)-1-ethyl-5-methyl-2,3-dihydroindol-2-yl]methoxy]-2,3-dimethylbenzoyl]amino]-2-fluorophenyl]acetic acid

C29H31FN2O4 — CID 66781782

IUPAC2-[5-[[4-[[(2R)-1-ethyl-5-methyl-2,3-dihydroindol-2-yl]methoxy]-2,3-dimethylbenzoyl]amino]-2-fluorophenyl]acetic acid
SMILESCCN1c2ccc(C)cc2C[C@@H]1COc1ccc(C(=O)Nc2ccc(F)c(CC(=O)O)c2)c(C)c1C
InChIInChI=1S/C29H31FN2O4/c1-5-32-23(14-21-12-17(2)6-10-26(21)32)16-36-27-11-8-24(18(3)19(27)4)29(35)31-22-7-9-25(30)20(13-22)15-28(33)34/h6-13,23H,5,14-16H2,1-4H3,(H,31,35)(H,33,34)/t23-/m1/s1
InChIKeyIWPFVBIAHLKQFY-HSZRJFAPSA-N
MW490.58 g/mol
LogP5.46
Rot. Bonds8

About 2-[5-[[4-[[(2R)-1-ethyl-5-methyl-2,3-dihydroindol-2-yl]methoxy]-2,3-dimethylbenzoyl]amino]-2-fluorophenyl]acetic acid

2-[5-[[4-[[(2R)-1-ethyl-5-methyl-2,3-dihydroindol-2-yl]methoxy]-2,3-dimethylbenzoyl]amino]-2-fluorophenyl]acetic acid (PubChem CID 66781782) has the molecular formula C29H31FN2O4 and a molecular weight of 490.58 g/mol. Its IUPAC name is 2-[5-[[4-[[(2R)-1-ethyl-5-methyl-2,3-dihydroindol-2-yl]methoxy]-2,3-dimethylbenzoyl]amino]-2-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[5-[[4-[[(2R)-1-ethyl-5-methyl-2,3-dihydroindol-2-yl]methoxy]-2,3-dimethylbenzoyl]amino]-2-fluorophenyl]acetic acid
PubChem CID66781782
Molecular FormulaC29H31FN2O4
Molecular Weight490.58 g/mol
Exact Mass490.23
IUPAC Name2-[5-[[4-[[(2R)-1-ethyl-5-methyl-2,3-dihydroindol-2-yl]methoxy]-2,3-dimethylbenzoyl]amino]-2-fluorophenyl]acetic acid
SMILESCCN1c2ccc(C)cc2C[C@@H]1COc1ccc(C(=O)Nc2ccc(F)c(CC(=O)O)c2)c(C)c1C
InChIInChI=1S/C29H31FN2O4/c1-5-32-23(14-21-12-17(2)6-10-26(21)32)16-36-27-11-8-24(18(3)19(27)4)29(35)31-22-7-9-25(30)20(13-22)15-28(33)34/h6-13,23H,5,14-16H2,1-4H3,(H,31,35)(H,33,34)/t23-/m1/s1
InChIKeyIWPFVBIAHLKQFY-HSZRJFAPSA-N
XLogP5.46
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.58
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-[[(2R)-1-ethyl-5-methyl-2,3-dihydroindol-2-yl]methoxy]-2,3-dimethylbenzoyl]amino]-2-fluorophenyl]acetic acid?
The IUPAC name of 2-[5-[[4-[[(2R)-1-ethyl-5-methyl-2,3-dihydroindol-2-yl]methoxy]-2,3-dimethylbenzoyl]amino]-2-fluorophenyl]acetic acid (CID 66781782) is 2-[5-[[4-[[(2R)-1-ethyl-5-methyl-2,3-dihydroindol-2-yl]methoxy]-2,3-dimethylbenzoyl]amino]-2-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[5-[[4-[[(2R)-1-ethyl-5-methyl-2,3-dihydroindol-2-yl]methoxy]-2,3-dimethylbenzoyl]amino]-2-fluorophenyl]acetic acid?
The canonical SMILES for 2-[5-[[4-[[(2R)-1-ethyl-5-methyl-2,3-dihydroindol-2-yl]methoxy]-2,3-dimethylbenzoyl]amino]-2-fluorophenyl]acetic acid is CCN1c2ccc(C)cc2C[C@@H]1COc1ccc(C(=O)Nc2ccc(F)c(CC(=O)O)c2)c(C)c1C.
What is the InChIKey of 2-[5-[[4-[[(2R)-1-ethyl-5-methyl-2,3-dihydroindol-2-yl]methoxy]-2,3-dimethylbenzoyl]amino]-2-fluorophenyl]acetic acid?
The InChIKey is IWPFVBIAHLKQFY-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H31FN2O4/c1-5-32-23(14-21-12-17(2)6-10-26(21)32)16-36-27-11-8-24(18(3)19(27)4)29(35)31-22-7-9-25(30)20(13-22)15-28(33)34/h6-13,23H,5,14-16H2,1-4H3,(H,31,35)(H,33,34)/t23-/m1/s1.
What are the key properties of 2-[5-[[4-[[(2R)-1-ethyl-5-methyl-2,3-dihydroindol-2-yl]methoxy]-2,3-dimethylbenzoyl]amino]-2-fluorophenyl]acetic acid?
2-[5-[[4-[[(2R)-1-ethyl-5-methyl-2,3-dihydroindol-2-yl]methoxy]-2,3-dimethylbenzoyl]amino]-2-fluorophenyl]acetic acid has a molecular weight of 490.58 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[4-[[(2R)-1-ethyl-5-methyl-2,3-dihydroindol-2-yl]methoxy]-2,3-dimethylbenzoyl]amino]-2-fluorophenyl]acetic acid is sourced from PubChem (CID 66781782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).