methyl 2-[2-cyclopentyl-1-[3-fluoro-4-[2-(oxan-2-yloxy)propan-2-yl]phenyl]ethenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

C30H35FN2O4 — CID 67228567

IUPACmethyl 2-[2-cyclopentyl-1-[3-fluoro-4-[2-(oxan-2-yloxy)propan-2-yl]phenyl]ethenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCOC(=O)c1cnc2[nH]c(C(=CC3CCCC3)c3ccc(C(C)(C)OC4CCCCO4)c(F)c3)cc2c1
InChIInChI=1S/C30H35FN2O4/c1-30(2,37-27-10-6-7-13-36-27)24-12-11-20(16-25(24)31)23(14-19-8-4-5-9-19)26-17-21-15-22(29(34)35-3)18-32-28(21)33-26/h11-12,14-19,27H,4-10,13H2,1-3H3,(H,32,33)
InChIKeyYZTZXRGWJHDVOH-UHFFFAOYSA-N
MW506.62 g/mol
LogP6.89
Rot. Bonds7

About methyl 2-[2-cyclopentyl-1-[3-fluoro-4-[2-(oxan-2-yloxy)propan-2-yl]phenyl]ethenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

methyl 2-[2-cyclopentyl-1-[3-fluoro-4-[2-(oxan-2-yloxy)propan-2-yl]phenyl]ethenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 67228567) has the molecular formula C30H35FN2O4 and a molecular weight of 506.62 g/mol. Its IUPAC name is methyl 2-[2-cyclopentyl-1-[3-fluoro-4-[2-(oxan-2-yloxy)propan-2-yl]phenyl]ethenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-cyclopentyl-1-[3-fluoro-4-[2-(oxan-2-yloxy)propan-2-yl]phenyl]ethenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID67228567
Molecular FormulaC30H35FN2O4
Molecular Weight506.62 g/mol
Exact Mass506.26
IUPAC Namemethyl 2-[2-cyclopentyl-1-[3-fluoro-4-[2-(oxan-2-yloxy)propan-2-yl]phenyl]ethenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCOC(=O)c1cnc2[nH]c(C(=CC3CCCC3)c3ccc(C(C)(C)OC4CCCCO4)c(F)c3)cc2c1
InChIInChI=1S/C30H35FN2O4/c1-30(2,37-27-10-6-7-13-36-27)24-12-11-20(16-25(24)31)23(14-19-8-4-5-9-19)26-17-21-15-22(29(34)35-3)18-32-28(21)33-26/h11-12,14-19,27H,4-10,13H2,1-3H3,(H,32,33)
InChIKeyYZTZXRGWJHDVOH-UHFFFAOYSA-N
XLogP6.89
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.62
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[2-cyclopentyl-1-[3-fluoro-4-[2-(oxan-2-yloxy)propan-2-yl]phenyl]ethenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate with MolForge

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Related Compounds

propan-2-yl 2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid
CID 146401401
Ethyl 4-{2-fluoro-5-[(2-methylacryloyl)amino]phenyl}-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599508
ethyl 4-[4-fluoro-3-(2-methylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 89629874
4-(2-Fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid ethyl ester
CID 71598973
4-(3-Fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid ethyl ester
CID 71598974
4-[1,1-Biphenyl]-4-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid ethyl ester
CID 89629929
US9796708, Example 874
CID 90420521
methyl 9H-pyrido[2,3-b]indole-3-carboxylate
CID 127028724
methyl 4-[4-[methyl(oxan-4-ylmethyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate
CID 171513449
ethyl 4-(2-fluoro-5-propionamidophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 118705189
4-[5-(4-fluorophenyl)-3H-imidazo[4,5-b]pyrazin-2-yl]spiro[cyclohexane-1,3'-furo[3,4-c]pyridine]-1'-one
CID 10387138
Methyl 4-(4-fluorophenyl)-6-isopropyl-1H-pyrrolo[2,3-B]pyridine-5-carboxylate
CID 14994382

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-cyclopentyl-1-[3-fluoro-4-[2-(oxan-2-yloxy)propan-2-yl]phenyl]ethenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of methyl 2-[2-cyclopentyl-1-[3-fluoro-4-[2-(oxan-2-yloxy)propan-2-yl]phenyl]ethenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 67228567) is methyl 2-[2-cyclopentyl-1-[3-fluoro-4-[2-(oxan-2-yloxy)propan-2-yl]phenyl]ethenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for methyl 2-[2-cyclopentyl-1-[3-fluoro-4-[2-(oxan-2-yloxy)propan-2-yl]phenyl]ethenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for methyl 2-[2-cyclopentyl-1-[3-fluoro-4-[2-(oxan-2-yloxy)propan-2-yl]phenyl]ethenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is COC(=O)c1cnc2[nH]c(C(=CC3CCCC3)c3ccc(C(C)(C)OC4CCCCO4)c(F)c3)cc2c1.
What is the InChIKey of methyl 2-[2-cyclopentyl-1-[3-fluoro-4-[2-(oxan-2-yloxy)propan-2-yl]phenyl]ethenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is YZTZXRGWJHDVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN2O4/c1-30(2,37-27-10-6-7-13-36-27)24-12-11-20(16-25(24)31)23(14-19-8-4-5-9-19)26-17-21-15-22(29(34)35-3)18-32-28(21)33-26/h11-12,14-19,27H,4-10,13H2,1-3H3,(H,32,33).
What are the key properties of methyl 2-[2-cyclopentyl-1-[3-fluoro-4-[2-(oxan-2-yloxy)propan-2-yl]phenyl]ethenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
methyl 2-[2-cyclopentyl-1-[3-fluoro-4-[2-(oxan-2-yloxy)propan-2-yl]phenyl]ethenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 506.62 g/mol, XLogP of 6.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-cyclopentyl-1-[3-fluoro-4-[2-(oxan-2-yloxy)propan-2-yl]phenyl]ethenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 67228567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).