methyl 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-(2-phenylethenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-propan-2-yloxyacetate

C33H35FN2O4 — CID 123744858

IUPACmethyl 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-(2-phenylethenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-propan-2-yloxyacetate
SMILESCOC(=O)C(OC(C)C)c1c(C)nc2c(cc(C=Cc3ccccc3)n2C)c1-c1cc(F)c2c(c1C)CCCO2
InChIInChI=1S/C33H35FN2O4/c1-19(2)40-31(33(37)38-6)28-21(4)35-32-26(17-23(36(32)5)15-14-22-11-8-7-9-12-22)29(28)25-18-27(34)30-24(20(25)3)13-10-16-39-30/h7-9,11-12,14-15,17-19,31H,10,13,16H2,1-6H3
InChIKeyWEFKROSWKPLMJC-UHFFFAOYSA-N
MW542.65 g/mol
LogP7.13
Rot. Bonds7

About methyl 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-(2-phenylethenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-propan-2-yloxyacetate

methyl 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-(2-phenylethenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-propan-2-yloxyacetate (PubChem CID 123744858) has the molecular formula C33H35FN2O4 and a molecular weight of 542.65 g/mol. Its IUPAC name is methyl 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-(2-phenylethenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-propan-2-yloxyacetate.

Molecular Properties

Compound Namemethyl 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-(2-phenylethenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-propan-2-yloxyacetate
PubChem CID123744858
Molecular FormulaC33H35FN2O4
Molecular Weight542.65 g/mol
Exact Mass542.26
IUPAC Namemethyl 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-(2-phenylethenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-propan-2-yloxyacetate
SMILESCOC(=O)C(OC(C)C)c1c(C)nc2c(cc(C=Cc3ccccc3)n2C)c1-c1cc(F)c2c(c1C)CCCO2
InChIInChI=1S/C33H35FN2O4/c1-19(2)40-31(33(37)38-6)28-21(4)35-32-26(17-23(36(32)5)15-14-22-11-8-7-9-12-22)29(28)25-18-27(34)30-24(20(25)3)13-10-16-39-30/h7-9,11-12,14-15,17-19,31H,10,13,16H2,1-6H3
InChIKeyWEFKROSWKPLMJC-UHFFFAOYSA-N
XLogP7.13
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.65
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-(2-phenylethenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-propan-2-yloxyacetate with MolForge

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Launch Full Analysis

Related Compounds

benzyl 3-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate
CID 123982833
methyl (2S)-2-[2-(2-benzyl-4-pyridinyl)-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]acetate
CID 118218055
benzyl 4-[[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-[2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]amino]but-2-enoate
CID 123903416
(2S)-2-[2-[(E)-3-(cyclopropylmethylamino)-3-oxoprop-1-enyl]-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 86579556
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
(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
(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-(2-quinolin-4-ylethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 86579842
(2S)-2-[2-(cyclohexylcarbamoyl)-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 86579681
(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
(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[(4-phenylpiperidin-1-yl)-sulfanylmethyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 163906659
(2S)-2-[2-(4-acetyl-1,4-diazepane-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 86577008
(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-(4-pyridin-4-ylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 86576761

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-(2-phenylethenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-propan-2-yloxyacetate?
The IUPAC name of methyl 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-(2-phenylethenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-propan-2-yloxyacetate (CID 123744858) is methyl 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-(2-phenylethenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-propan-2-yloxyacetate.
What is the SMILES notation for methyl 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-(2-phenylethenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-propan-2-yloxyacetate?
The canonical SMILES for methyl 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-(2-phenylethenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-propan-2-yloxyacetate is COC(=O)C(OC(C)C)c1c(C)nc2c(cc(C=Cc3ccccc3)n2C)c1-c1cc(F)c2c(c1C)CCCO2.
What is the InChIKey of methyl 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-(2-phenylethenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-propan-2-yloxyacetate?
The InChIKey is WEFKROSWKPLMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN2O4/c1-19(2)40-31(33(37)38-6)28-21(4)35-32-26(17-23(36(32)5)15-14-22-11-8-7-9-12-22)29(28)25-18-27(34)30-24(20(25)3)13-10-16-39-30/h7-9,11-12,14-15,17-19,31H,10,13,16H2,1-6H3.
What are the key properties of methyl 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-(2-phenylethenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-propan-2-yloxyacetate?
methyl 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-(2-phenylethenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-propan-2-yloxyacetate has a molecular weight of 542.65 g/mol, XLogP of 7.13, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-(2-phenylethenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-propan-2-yloxyacetate is sourced from PubChem (CID 123744858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).