2-[1-(3-chloro-5-methoxybenzoyl)-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

C33H35ClFNO6 — CID 145450551

IUPAC2-[1-(3-chloro-5-methoxybenzoyl)-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
SMILESCOc1cc(Cl)cc(C(=O)N2CCc3c2cc(C)c(C(OC(C)(C)C)C(=O)O)c3-c2cc(F)c3c(c2C)CCCO3)c1
InChIInChI=1S/C33H35ClFNO6/c1-17-12-26-23(9-10-36(26)31(37)19-13-20(34)15-21(14-19)40-6)28(27(17)30(32(38)39)42-33(3,4)5)24-16-25(35)29-22(18(24)2)8-7-11-41-29/h12-16,30H,7-11H2,1-6H3,(H,38,39)
InChIKeyLYYFCCNKLYEIDO-UHFFFAOYSA-N
MW596.10 g/mol
LogP7.24
Rot. Bonds6

About 2-[1-(3-chloro-5-methoxybenzoyl)-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

2-[1-(3-chloro-5-methoxybenzoyl)-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 145450551) has the molecular formula C33H35ClFNO6 and a molecular weight of 596.10 g/mol. Its IUPAC name is 2-[1-(3-chloro-5-methoxybenzoyl)-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 Name2-[1-(3-chloro-5-methoxybenzoyl)-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 CID145450551
Molecular FormulaC33H35ClFNO6
Molecular Weight596.10 g/mol
Exact Mass595.21
IUPAC Name2-[1-(3-chloro-5-methoxybenzoyl)-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
SMILESCOc1cc(Cl)cc(C(=O)N2CCc3c2cc(C)c(C(OC(C)(C)C)C(=O)O)c3-c2cc(F)c3c(c2C)CCCO3)c1
InChIInChI=1S/C33H35ClFNO6/c1-17-12-26-23(9-10-36(26)31(37)19-13-20(34)15-21(14-19)40-6)28(27(17)30(32(38)39)42-33(3,4)5)24-16-25(35)29-22(18(24)2)8-7-11-41-29/h12-16,30H,7-11H2,1-6H3,(H,38,39)
InChIKeyLYYFCCNKLYEIDO-UHFFFAOYSA-N
XLogP7.24
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.10
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[1-(3-chloro-5-methoxybenzoyl)-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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Related Compounds

(2S)-2-[1-(2-fluoro-5-methoxybenzoyl)-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 134208919
(2S)-2-[1-(5-chloro-2-fluorobenzoyl)-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 134221685
2-[1-(2,4-dichlorobenzoyl)-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 145450645
(2S)-2-[1-(2,4-dichlorobenzoyl)-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 134209468
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-[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
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
(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-1-(3-methylbenzoyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 158645983
2-[1-(2-chloro-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 153431133
2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-[3-fluoro-4-(trifluoromethyl)benzoyl]-6-methyl-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 153431138
2-[1-(5-fluoro-2-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 153431222
(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

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloro-5-methoxybenzoyl)-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 2-[1-(3-chloro-5-methoxybenzoyl)-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 145450551) is 2-[1-(3-chloro-5-methoxybenzoyl)-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 2-[1-(3-chloro-5-methoxybenzoyl)-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 2-[1-(3-chloro-5-methoxybenzoyl)-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 COc1cc(Cl)cc(C(=O)N2CCc3c2cc(C)c(C(OC(C)(C)C)C(=O)O)c3-c2cc(F)c3c(c2C)CCCO3)c1.
What is the InChIKey of 2-[1-(3-chloro-5-methoxybenzoyl)-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 LYYFCCNKLYEIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClFNO6/c1-17-12-26-23(9-10-36(26)31(37)19-13-20(34)15-21(14-19)40-6)28(27(17)30(32(38)39)42-33(3,4)5)24-16-25(35)29-22(18(24)2)8-7-11-41-29/h12-16,30H,7-11H2,1-6H3,(H,38,39).
What are the key properties of 2-[1-(3-chloro-5-methoxybenzoyl)-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?
2-[1-(3-chloro-5-methoxybenzoyl)-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 596.10 g/mol, XLogP of 7.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chloro-5-methoxybenzoyl)-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 145450551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).