(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-[(4-methoxy-3-methylphenyl)methyl]-6-methylindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C34H38FNO5 — CID 139505488

IUPAC(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-[(4-methoxy-3-methylphenyl)methyl]-6-methylindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCOc1ccc(Cn2ccc3c(-c4cc(F)c5c(c4C)CCCO5)c([C@H](OC(C)(C)C)C(=O)O)c(C)cc32)cc1C
InChIInChI=1S/C34H38FNO5/c1-19-15-22(10-11-28(19)39-7)18-36-13-12-24-27(36)16-20(2)29(32(33(37)38)41-34(4,5)6)30(24)25-17-26(35)31-23(21(25)3)9-8-14-40-31/h10-13,15-17,32H,8-9,14,18H2,1-7H3,(H,37,38)/t32-/m0/s1
InChIKeyYFTUDFPLPZKTNO-YTTGMZPUSA-N
MW559.68 g/mol
LogP7.70
Rot. Bonds7

About (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-[(4-methoxy-3-methylphenyl)methyl]-6-methylindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-[(4-methoxy-3-methylphenyl)methyl]-6-methylindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 139505488) has the molecular formula C34H38FNO5 and a molecular weight of 559.68 g/mol. Its IUPAC name is (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-[(4-methoxy-3-methylphenyl)methyl]-6-methylindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-[(4-methoxy-3-methylphenyl)methyl]-6-methylindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID139505488
Molecular FormulaC34H38FNO5
Molecular Weight559.68 g/mol
Exact Mass559.27
IUPAC Name(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-[(4-methoxy-3-methylphenyl)methyl]-6-methylindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCOc1ccc(Cn2ccc3c(-c4cc(F)c5c(c4C)CCCO5)c([C@H](OC(C)(C)C)C(=O)O)c(C)cc32)cc1C
InChIInChI=1S/C34H38FNO5/c1-19-15-22(10-11-28(19)39-7)18-36-13-12-24-27(36)16-20(2)29(32(33(37)38)41-34(4,5)6)30(24)25-17-26(35)31-23(21(25)3)9-8-14-40-31/h10-13,15-17,32H,8-9,14,18H2,1-7H3,(H,37,38)/t32-/m0/s1
InChIKeyYFTUDFPLPZKTNO-YTTGMZPUSA-N
XLogP7.70
TPSA69.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.68
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-[(4-methoxy-3-methylphenyl)methyl]-6-methylindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[1-[(3,4-difluorophenyl)methyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methylindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134221582
2-[1-(2-ethoxy-6-fluorophenyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methylindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 145450643
2-[1-(2,6-dimethoxybenzoyl)-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 153431207
2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 71597050
2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-7-(2-methylpropyl)-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 77466337
(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[(4-fluorophenyl)methylcarbamoyl]-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 86579443
2-[7-benzyl-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 77466364
2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2,2,6-trimethyl-1,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 145450604
(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-(4-methoxy-2-methylbenzoyl)-6-methyl-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 139488986
methyl 2-[2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-3-(trifluoromethylsulfonyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 121364322
2-[1-(4-fluoro-3-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 153431211
(2S)-2-[2-(5-chloro-2-methylbenzoyl)-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118656296

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-[(4-methoxy-3-methylphenyl)methyl]-6-methylindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-[(4-methoxy-3-methylphenyl)methyl]-6-methylindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 139505488) is (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-[(4-methoxy-3-methylphenyl)methyl]-6-methylindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-[(4-methoxy-3-methylphenyl)methyl]-6-methylindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-[(4-methoxy-3-methylphenyl)methyl]-6-methylindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is COc1ccc(Cn2ccc3c(-c4cc(F)c5c(c4C)CCCO5)c([C@H](OC(C)(C)C)C(=O)O)c(C)cc32)cc1C.
What is the InChIKey of (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-[(4-methoxy-3-methylphenyl)methyl]-6-methylindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is YFTUDFPLPZKTNO-YTTGMZPUSA-N. The full InChI is InChI=1S/C34H38FNO5/c1-19-15-22(10-11-28(19)39-7)18-36-13-12-24-27(36)16-20(2)29(32(33(37)38)41-34(4,5)6)30(24)25-17-26(35)31-23(21(25)3)9-8-14-40-31/h10-13,15-17,32H,8-9,14,18H2,1-7H3,(H,37,38)/t32-/m0/s1.
What are the key properties of (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-[(4-methoxy-3-methylphenyl)methyl]-6-methylindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-[(4-methoxy-3-methylphenyl)methyl]-6-methylindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 559.68 g/mol, XLogP of 7.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-[(4-methoxy-3-methylphenyl)methyl]-6-methylindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 139505488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).