2-[1-[4-[[(2R)-1-ethyl-2,3-dihydroindol-2-yl]methoxy]-3-methylbenzoyl]-5-fluoro-2-methylindol-3-yl]acetic acid

C30H29FN2O4 — CID 90786662

IUPAC2-[1-[4-[[(2R)-1-ethyl-2,3-dihydroindol-2-yl]methoxy]-3-methylbenzoyl]-5-fluoro-2-methylindol-3-yl]acetic acid
SMILESCCN1c2ccccc2C[C@@H]1COc1ccc(C(=O)n2c(C)c(CC(=O)O)c3cc(F)ccc32)cc1C
InChIInChI=1S/C30H29FN2O4/c1-4-32-23(14-20-7-5-6-8-26(20)32)17-37-28-12-9-21(13-18(28)2)30(36)33-19(3)24(16-29(34)35)25-15-22(31)10-11-27(25)33/h5-13,15,23H,4,14,16-17H2,1-3H3,(H,34,35)/t23-/m1/s1
InChIKeyFCFPVUONZCXQSU-HSZRJFAPSA-N
MW500.57 g/mol
LogP5.54
Rot. Bonds7

About 2-[1-[4-[[(2R)-1-ethyl-2,3-dihydroindol-2-yl]methoxy]-3-methylbenzoyl]-5-fluoro-2-methylindol-3-yl]acetic acid

2-[1-[4-[[(2R)-1-ethyl-2,3-dihydroindol-2-yl]methoxy]-3-methylbenzoyl]-5-fluoro-2-methylindol-3-yl]acetic acid (PubChem CID 90786662) has the molecular formula C30H29FN2O4 and a molecular weight of 500.57 g/mol. Its IUPAC name is 2-[1-[4-[[(2R)-1-ethyl-2,3-dihydroindol-2-yl]methoxy]-3-methylbenzoyl]-5-fluoro-2-methylindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-[[(2R)-1-ethyl-2,3-dihydroindol-2-yl]methoxy]-3-methylbenzoyl]-5-fluoro-2-methylindol-3-yl]acetic acid
PubChem CID90786662
Molecular FormulaC30H29FN2O4
Molecular Weight500.57 g/mol
Exact Mass500.21
IUPAC Name2-[1-[4-[[(2R)-1-ethyl-2,3-dihydroindol-2-yl]methoxy]-3-methylbenzoyl]-5-fluoro-2-methylindol-3-yl]acetic acid
SMILESCCN1c2ccccc2C[C@@H]1COc1ccc(C(=O)n2c(C)c(CC(=O)O)c3cc(F)ccc32)cc1C
InChIInChI=1S/C30H29FN2O4/c1-4-32-23(14-20-7-5-6-8-26(20)32)17-37-28-12-9-21(13-18(28)2)30(36)33-19(3)24(16-29(34)35)25-15-22(31)10-11-27(25)33/h5-13,15,23H,4,14,16-17H2,1-3H3,(H,34,35)/t23-/m1/s1
InChIKeyFCFPVUONZCXQSU-HSZRJFAPSA-N
XLogP5.54
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.57
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-methyl-1-[3-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-3-yl]acetic acid
CID 10227894
2-[5-chloro-1-[4-[[(2S)-6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2,5-dimethylbenzoyl]-2-methylindol-3-yl]acetic acid
CID 10347542
2-[1-[4-[[(2S)-4,6-dimethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2-methylbenzoyl]-5-fluoro-2-methylindol-3-yl]acetic acid
CID 11756282
2-[1-[4-[(1-ethyl-2,3-dihydroindol-2-yl)methoxy]-2-methylbenzoyl]-2-methyl-2,3-dihydroindol-3-yl]acetic acid
CID 71160362
2-[5-methoxy-2-methyl-1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-3-yl]acetic acid
CID 10185382
2-(2-ethoxycarbonyl-1-ethyl-5-fluoroindol-3-yl)acetic acid
CID 18780521
2-(1-ethyl-2,3-dihydroindol-2-yl)acetic acid
CID 115106317
2-[5-methoxy-2-methyl-1-[2-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-3-yl]acetic acid
CID 10301345
2-[1-(4-cyanobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetic acid
CID 18453572
2-[1-(4-ethoxybenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid
CID 11245558
2-[1-(4-ethoxybenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid
CID 18453602
2-[2-methyl-1-[2-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-3-yl]acetic acid
CID 10299717

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[[(2R)-1-ethyl-2,3-dihydroindol-2-yl]methoxy]-3-methylbenzoyl]-5-fluoro-2-methylindol-3-yl]acetic acid?
The IUPAC name of 2-[1-[4-[[(2R)-1-ethyl-2,3-dihydroindol-2-yl]methoxy]-3-methylbenzoyl]-5-fluoro-2-methylindol-3-yl]acetic acid (CID 90786662) is 2-[1-[4-[[(2R)-1-ethyl-2,3-dihydroindol-2-yl]methoxy]-3-methylbenzoyl]-5-fluoro-2-methylindol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-[[(2R)-1-ethyl-2,3-dihydroindol-2-yl]methoxy]-3-methylbenzoyl]-5-fluoro-2-methylindol-3-yl]acetic acid?
The canonical SMILES for 2-[1-[4-[[(2R)-1-ethyl-2,3-dihydroindol-2-yl]methoxy]-3-methylbenzoyl]-5-fluoro-2-methylindol-3-yl]acetic acid is CCN1c2ccccc2C[C@@H]1COc1ccc(C(=O)n2c(C)c(CC(=O)O)c3cc(F)ccc32)cc1C.
What is the InChIKey of 2-[1-[4-[[(2R)-1-ethyl-2,3-dihydroindol-2-yl]methoxy]-3-methylbenzoyl]-5-fluoro-2-methylindol-3-yl]acetic acid?
The InChIKey is FCFPVUONZCXQSU-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H29FN2O4/c1-4-32-23(14-20-7-5-6-8-26(20)32)17-37-28-12-9-21(13-18(28)2)30(36)33-19(3)24(16-29(34)35)25-15-22(31)10-11-27(25)33/h5-13,15,23H,4,14,16-17H2,1-3H3,(H,34,35)/t23-/m1/s1.
What are the key properties of 2-[1-[4-[[(2R)-1-ethyl-2,3-dihydroindol-2-yl]methoxy]-3-methylbenzoyl]-5-fluoro-2-methylindol-3-yl]acetic acid?
2-[1-[4-[[(2R)-1-ethyl-2,3-dihydroindol-2-yl]methoxy]-3-methylbenzoyl]-5-fluoro-2-methylindol-3-yl]acetic acid has a molecular weight of 500.57 g/mol, XLogP of 5.54, 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]-3-methylbenzoyl]-5-fluoro-2-methylindol-3-yl]acetic acid is sourced from PubChem (CID 90786662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).