(2S)-2-[2-(2,3-dihydroindole-1-carbonyl)-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

C34H36FN3O5 — CID 86576880

IUPAC(2S)-2-[2-(2,3-dihydroindole-1-carbonyl)-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
SMILESCc1nc2c(cc(C(=O)N3CCc4ccccc43)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C34H36FN3O5/c1-18-21-11-9-15-42-29(21)24(35)16-22(18)28-23-17-26(32(39)38-14-13-20-10-7-8-12-25(20)38)37(6)31(23)36-19(2)27(28)30(33(40)41)43-34(3,4)5/h7-8,10,12,16-17,30H,9,11,13-15H2,1-6H3,(H,40,41)/t30-/m0/s1
InChIKeySZYLWBHYPWSVID-PMERELPUSA-N
MW585.68 g/mol
LogP6.46
Rot. Bonds5

About (2S)-2-[2-(2,3-dihydroindole-1-carbonyl)-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

(2S)-2-[2-(2,3-dihydroindole-1-carbonyl)-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 (PubChem CID 86576880) has the molecular formula C34H36FN3O5 and a molecular weight of 585.68 g/mol. Its IUPAC name is (2S)-2-[2-(2,3-dihydroindole-1-carbonyl)-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.

Molecular Properties

Compound Name(2S)-2-[2-(2,3-dihydroindole-1-carbonyl)-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
PubChem CID86576880
Molecular FormulaC34H36FN3O5
Molecular Weight585.68 g/mol
Exact Mass585.26
IUPAC Name(2S)-2-[2-(2,3-dihydroindole-1-carbonyl)-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
SMILESCc1nc2c(cc(C(=O)N3CCc4ccccc43)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C34H36FN3O5/c1-18-21-11-9-15-42-29(21)24(35)16-22(18)28-23-17-26(32(39)38-14-13-20-10-7-8-12-25(20)38)37(6)31(23)36-19(2)27(28)30(33(40)41)43-34(3,4)5/h7-8,10,12,16-17,30H,9,11,13-15H2,1-6H3,(H,40,41)/t30-/m0/s1
InChIKeySZYLWBHYPWSVID-PMERELPUSA-N
XLogP6.46
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.68
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[2-(2,3-dihydroindole-1-carbonyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(2,3-dihydroindole-1-carbonyl)-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?
The IUPAC name of (2S)-2-[2-(2,3-dihydroindole-1-carbonyl)-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 86576880) is (2S)-2-[2-(2,3-dihydroindole-1-carbonyl)-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.
What is the SMILES notation for (2S)-2-[2-(2,3-dihydroindole-1-carbonyl)-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?
The canonical SMILES for (2S)-2-[2-(2,3-dihydroindole-1-carbonyl)-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 is Cc1nc2c(cc(C(=O)N3CCc4ccccc43)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[2-(2,3-dihydroindole-1-carbonyl)-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?
The InChIKey is SZYLWBHYPWSVID-PMERELPUSA-N. The full InChI is InChI=1S/C34H36FN3O5/c1-18-21-11-9-15-42-29(21)24(35)16-22(18)28-23-17-26(32(39)38-14-13-20-10-7-8-12-25(20)38)37(6)31(23)36-19(2)27(28)30(33(40)41)43-34(3,4)5/h7-8,10,12,16-17,30H,9,11,13-15H2,1-6H3,(H,40,41)/t30-/m0/s1.
What are the key properties of (2S)-2-[2-(2,3-dihydroindole-1-carbonyl)-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?
(2S)-2-[2-(2,3-dihydroindole-1-carbonyl)-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 has a molecular weight of 585.68 g/mol, XLogP of 6.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(2,3-dihydroindole-1-carbonyl)-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 is sourced from PubChem (CID 86576880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).