(2S)-2-[1-(2-chloro-4-methylbenzoyl)-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

C33H35ClFNO5 — CID 134221841

IUPAC(2S)-2-[1-(2-chloro-4-methylbenzoyl)-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
SMILESCc1ccc(C(=O)N2CCc3c2cc(C)c([C@H](OC(C)(C)C)C(=O)O)c3-c2cc(F)c3c(c2C)CCCO3)c(Cl)c1
InChIInChI=1S/C33H35ClFNO5/c1-17-9-10-21(24(34)14-17)31(37)36-12-11-22-26(36)15-18(2)27(30(32(38)39)41-33(4,5)6)28(22)23-16-25(35)29-20(19(23)3)8-7-13-40-29/h9-10,14-16,30H,7-8,11-13H2,1-6H3,(H,38,39)/t30-/m0/s1
InChIKeyVCKQSZZYIUMRIA-PMERELPUSA-N
MW580.10 g/mol
LogP7.54
Rot. Bonds5

About (2S)-2-[1-(2-chloro-4-methylbenzoyl)-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-(2-chloro-4-methylbenzoyl)-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 134221841) has the molecular formula C33H35ClFNO5 and a molecular weight of 580.10 g/mol. Its IUPAC name is (2S)-2-[1-(2-chloro-4-methylbenzoyl)-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-(2-chloro-4-methylbenzoyl)-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 CID134221841
Molecular FormulaC33H35ClFNO5
Molecular Weight580.10 g/mol
Exact Mass579.22
IUPAC Name(2S)-2-[1-(2-chloro-4-methylbenzoyl)-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
SMILESCc1ccc(C(=O)N2CCc3c2cc(C)c([C@H](OC(C)(C)C)C(=O)O)c3-c2cc(F)c3c(c2C)CCCO3)c(Cl)c1
InChIInChI=1S/C33H35ClFNO5/c1-17-9-10-21(24(34)14-17)31(37)36-12-11-22-26(36)15-18(2)27(30(32(38)39)41-33(4,5)6)28(22)23-16-25(35)29-20(19(23)3)8-7-13-40-29/h9-10,14-16,30H,7-8,11-13H2,1-6H3,(H,38,39)/t30-/m0/s1
InChIKeyVCKQSZZYIUMRIA-PMERELPUSA-N
XLogP7.54
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.10
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[1-(2-chloro-4-methylbenzoyl)-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(2-chloro-4-methylbenzoyl)-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-(2-chloro-4-methylbenzoyl)-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 134221841) is (2S)-2-[1-(2-chloro-4-methylbenzoyl)-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-(2-chloro-4-methylbenzoyl)-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-(2-chloro-4-methylbenzoyl)-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 Cc1ccc(C(=O)N2CCc3c2cc(C)c([C@H](OC(C)(C)C)C(=O)O)c3-c2cc(F)c3c(c2C)CCCO3)c(Cl)c1.
What is the InChIKey of (2S)-2-[1-(2-chloro-4-methylbenzoyl)-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 VCKQSZZYIUMRIA-PMERELPUSA-N. The full InChI is InChI=1S/C33H35ClFNO5/c1-17-9-10-21(24(34)14-17)31(37)36-12-11-22-26(36)15-18(2)27(30(32(38)39)41-33(4,5)6)28(22)23-16-25(35)29-20(19(23)3)8-7-13-40-29/h9-10,14-16,30H,7-8,11-13H2,1-6H3,(H,38,39)/t30-/m0/s1.
What are the key properties of (2S)-2-[1-(2-chloro-4-methylbenzoyl)-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-(2-chloro-4-methylbenzoyl)-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 580.10 g/mol, XLogP of 7.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(2-chloro-4-methylbenzoyl)-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 134221841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).