(2S)-2-[1-(4-chloropyridine-2-carbonyl)-4-(8-fluoro-5-methyl-3,4,4a,5-tetrahydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C31H34ClFN2O5 — CID 134221568

IUPAC(2S)-2-[1-(4-chloropyridine-2-carbonyl)-4-(8-fluoro-5-methyl-3,4,4a,5-tetrahydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2c(c(C3=CC(F)=C4OCCCC4C3C)c1[C@H](OC(C)(C)C)C(=O)O)CCN2C(=O)c1cc(Cl)ccn1
InChIInChI=1S/C31H34ClFN2O5/c1-16-13-24-20(9-11-35(24)29(36)23-14-18(32)8-10-34-23)26(25(16)28(30(37)38)40-31(3,4)5)21-15-22(33)27-19(17(21)2)7-6-12-39-27/h8,10,13-15,17,19,28H,6-7,9,11-12H2,1-5H3,(H,37,38)/t17?,19?,28-/m0/s1
InChIKeyORBYZHNJQXWQSZ-SUXCPEAKSA-N
MW569.07 g/mol
LogP6.83
Rot. Bonds5

About (2S)-2-[1-(4-chloropyridine-2-carbonyl)-4-(8-fluoro-5-methyl-3,4,4a,5-tetrahydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[1-(4-chloropyridine-2-carbonyl)-4-(8-fluoro-5-methyl-3,4,4a,5-tetrahydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 134221568) has the molecular formula C31H34ClFN2O5 and a molecular weight of 569.07 g/mol. Its IUPAC name is (2S)-2-[1-(4-chloropyridine-2-carbonyl)-4-(8-fluoro-5-methyl-3,4,4a,5-tetrahydro-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-chloropyridine-2-carbonyl)-4-(8-fluoro-5-methyl-3,4,4a,5-tetrahydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID134221568
Molecular FormulaC31H34ClFN2O5
Molecular Weight569.07 g/mol
Exact Mass568.21
IUPAC Name(2S)-2-[1-(4-chloropyridine-2-carbonyl)-4-(8-fluoro-5-methyl-3,4,4a,5-tetrahydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2c(c(C3=CC(F)=C4OCCCC4C3C)c1[C@H](OC(C)(C)C)C(=O)O)CCN2C(=O)c1cc(Cl)ccn1
InChIInChI=1S/C31H34ClFN2O5/c1-16-13-24-20(9-11-35(24)29(36)23-14-18(32)8-10-34-23)26(25(16)28(30(37)38)40-31(3,4)5)21-15-22(33)27-19(17(21)2)7-6-12-39-27/h8,10,13-15,17,19,28H,6-7,9,11-12H2,1-5H3,(H,37,38)/t17?,19?,28-/m0/s1
InChIKeyORBYZHNJQXWQSZ-SUXCPEAKSA-N
XLogP6.83
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.07
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[1-(4-chloropyridine-2-carbonyl)-4-(8-fluoro-5-methyl-3,4,4a,5-tetrahydro-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-chloropyridine-2-carbonyl)-4-(8-fluoro-5-methyl-3,4,4a,5-tetrahydro-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-chloropyridine-2-carbonyl)-4-(8-fluoro-5-methyl-3,4,4a,5-tetrahydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 134221568) is (2S)-2-[1-(4-chloropyridine-2-carbonyl)-4-(8-fluoro-5-methyl-3,4,4a,5-tetrahydro-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-chloropyridine-2-carbonyl)-4-(8-fluoro-5-methyl-3,4,4a,5-tetrahydro-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-chloropyridine-2-carbonyl)-4-(8-fluoro-5-methyl-3,4,4a,5-tetrahydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2c(c(C3=CC(F)=C4OCCCC4C3C)c1[C@H](OC(C)(C)C)C(=O)O)CCN2C(=O)c1cc(Cl)ccn1.
What is the InChIKey of (2S)-2-[1-(4-chloropyridine-2-carbonyl)-4-(8-fluoro-5-methyl-3,4,4a,5-tetrahydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is ORBYZHNJQXWQSZ-SUXCPEAKSA-N. The full InChI is InChI=1S/C31H34ClFN2O5/c1-16-13-24-20(9-11-35(24)29(36)23-14-18(32)8-10-34-23)26(25(16)28(30(37)38)40-31(3,4)5)21-15-22(33)27-19(17(21)2)7-6-12-39-27/h8,10,13-15,17,19,28H,6-7,9,11-12H2,1-5H3,(H,37,38)/t17?,19?,28-/m0/s1.
What are the key properties of (2S)-2-[1-(4-chloropyridine-2-carbonyl)-4-(8-fluoro-5-methyl-3,4,4a,5-tetrahydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[1-(4-chloropyridine-2-carbonyl)-4-(8-fluoro-5-methyl-3,4,4a,5-tetrahydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 569.07 g/mol, XLogP of 6.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(4-chloropyridine-2-carbonyl)-4-(8-fluoro-5-methyl-3,4,4a,5-tetrahydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 134221568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).