(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

C32H32ClF2NO5 — CID 134221685

IUPAC(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
SMILESCc1cc2c(c(-c3cc(F)c4c(c3C)CCCO4)c1[C@H](OC(C)(C)C)C(=O)O)CCN2C(=O)c1cc(Cl)ccc1F
InChIInChI=1S/C32H32ClF2NO5/c1-16-13-25-20(10-11-36(25)30(37)22-14-18(33)8-9-23(22)34)27(26(16)29(31(38)39)41-32(3,4)5)21-15-24(35)28-19(17(21)2)7-6-12-40-28/h8-9,13-15,29H,6-7,10-12H2,1-5H3,(H,38,39)/t29-/m0/s1
InChIKeyZOARHSSNVFADLL-LJAQVGFWSA-N
MW584.06 g/mol
LogP7.37
Rot. Bonds5

About (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

(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 (PubChem CID 134221685) has the molecular formula C32H32ClF2NO5 and a molecular weight of 584.06 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134221685
Molecular FormulaC32H32ClF2NO5
Molecular Weight584.06 g/mol
Exact Mass583.19
IUPAC Name(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
SMILESCc1cc2c(c(-c3cc(F)c4c(c3C)CCCO4)c1[C@H](OC(C)(C)C)C(=O)O)CCN2C(=O)c1cc(Cl)ccc1F
InChIInChI=1S/C32H32ClF2NO5/c1-16-13-25-20(10-11-36(25)30(37)22-14-18(33)8-9-23(22)34)27(26(16)29(31(38)39)41-32(3,4)5)21-15-24(35)28-19(17(21)2)7-6-12-40-28/h8-9,13-15,29H,6-7,10-12H2,1-5H3,(H,38,39)/t29-/m0/s1
InChIKeyZOARHSSNVFADLL-LJAQVGFWSA-N
XLogP7.37
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.06
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
(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
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-[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
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
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
(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-[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
(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-(2,6-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-[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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc2c(c(-c3cc(F)c4c(c3C)CCCO4)c1[C@H](OC(C)(C)C)C(=O)O)CCN2C(=O)c1cc(Cl)ccc1F.
What is the InChIKey of (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?
The InChIKey is ZOARHSSNVFADLL-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H32ClF2NO5/c1-16-13-25-20(10-11-36(25)30(37)22-14-18(33)8-9-23(22)34)27(26(16)29(31(38)39)41-32(3,4)5)21-15-24(35)28-19(17(21)2)7-6-12-40-28/h8-9,13-15,29H,6-7,10-12H2,1-5H3,(H,38,39)/t29-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 584.06 g/mol, XLogP of 7.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 134221685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).