(2S)-2-[1-[(4-chloro-2-fluorophenyl)-hydroxymethyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C32H34ClF2NO5 — CID 145450555

IUPAC(2S)-2-[1-[(4-chloro-2-fluorophenyl)-hydroxymethyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2c(c(-c3cc(F)c4c(c3C)CCCO4)c1[C@H](OC(C)(C)C)C(=O)O)CCN2C(O)c1ccc(Cl)cc1F
InChIInChI=1S/C32H34ClF2NO5/c1-16-13-25-21(10-11-36(25)30(37)20-9-8-18(33)14-23(20)34)27(26(16)29(31(38)39)41-32(3,4)5)22-15-24(35)28-19(17(22)2)7-6-12-40-28/h8-9,13-15,29-30,37H,6-7,10-12H2,1-5H3,(H,38,39)/t29-,30?/m0/s1
InChIKeySSQLCVTZPBQBTB-UFXYQILXSA-N
MW586.08 g/mol
LogP7.22
Rot. Bonds6

About (2S)-2-[1-[(4-chloro-2-fluorophenyl)-hydroxymethyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[1-[(4-chloro-2-fluorophenyl)-hydroxymethyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 145450555) has the molecular formula C32H34ClF2NO5 and a molecular weight of 586.08 g/mol. Its IUPAC name is (2S)-2-[1-[(4-chloro-2-fluorophenyl)-hydroxymethyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[1-[(4-chloro-2-fluorophenyl)-hydroxymethyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID145450555
Molecular FormulaC32H34ClF2NO5
Molecular Weight586.08 g/mol
Exact Mass585.21
IUPAC Name(2S)-2-[1-[(4-chloro-2-fluorophenyl)-hydroxymethyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2c(c(-c3cc(F)c4c(c3C)CCCO4)c1[C@H](OC(C)(C)C)C(=O)O)CCN2C(O)c1ccc(Cl)cc1F
InChIInChI=1S/C32H34ClF2NO5/c1-16-13-25-21(10-11-36(25)30(37)20-9-8-18(33)14-23(20)34)27(26(16)29(31(38)39)41-32(3,4)5)22-15-24(35)28-19(17(22)2)7-6-12-40-28/h8-9,13-15,29-30,37H,6-7,10-12H2,1-5H3,(H,38,39)/t29-,30?/m0/s1
InChIKeySSQLCVTZPBQBTB-UFXYQILXSA-N
XLogP7.22
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.08
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[1-[(4-chloro-2-fluorophenyl)-hydroxymethyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-[(4-chloro-2-fluorophenyl)-hydroxymethyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[1-[(4-chloro-2-fluorophenyl)-hydroxymethyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 145450555) is (2S)-2-[1-[(4-chloro-2-fluorophenyl)-hydroxymethyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[1-[(4-chloro-2-fluorophenyl)-hydroxymethyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[1-[(4-chloro-2-fluorophenyl)-hydroxymethyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2c(c(-c3cc(F)c4c(c3C)CCCO4)c1[C@H](OC(C)(C)C)C(=O)O)CCN2C(O)c1ccc(Cl)cc1F.
What is the InChIKey of (2S)-2-[1-[(4-chloro-2-fluorophenyl)-hydroxymethyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is SSQLCVTZPBQBTB-UFXYQILXSA-N. The full InChI is InChI=1S/C32H34ClF2NO5/c1-16-13-25-21(10-11-36(25)30(37)20-9-8-18(33)14-23(20)34)27(26(16)29(31(38)39)41-32(3,4)5)22-15-24(35)28-19(17(22)2)7-6-12-40-28/h8-9,13-15,29-30,37H,6-7,10-12H2,1-5H3,(H,38,39)/t29-,30?/m0/s1.
What are the key properties of (2S)-2-[1-[(4-chloro-2-fluorophenyl)-hydroxymethyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[1-[(4-chloro-2-fluorophenyl)-hydroxymethyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 586.08 g/mol, XLogP of 7.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-[(4-chloro-2-fluorophenyl)-hydroxymethyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 145450555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).