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

C30H37FN2O4 — CID 67227645

IUPACmethyl 2-[2-cyclopentyl-1-[3-fluoro-4-[2-(oxan-2-yloxy)propan-2-yl]phenyl]ethyl]-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/C30H37FN2O4/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/h11-12,15-19,23,27H,4-10,13-14H2,1-3H3,(H,32,33)
InChIKeyOEQFRYVNDPNIGP-UHFFFAOYSA-N
MW508.63 g/mol
LogP6.98
Rot. Bonds8

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

methyl 2-[2-cyclopentyl-1-[3-fluoro-4-[2-(oxan-2-yloxy)propan-2-yl]phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 67227645) has the molecular formula C30H37FN2O4 and a molecular weight of 508.63 g/mol. Its IUPAC name is methyl 2-[2-cyclopentyl-1-[3-fluoro-4-[2-(oxan-2-yloxy)propan-2-yl]phenyl]ethyl]-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]ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID67227645
Molecular FormulaC30H37FN2O4
Molecular Weight508.63 g/mol
Exact Mass508.27
IUPAC Namemethyl 2-[2-cyclopentyl-1-[3-fluoro-4-[2-(oxan-2-yloxy)propan-2-yl]phenyl]ethyl]-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/C30H37FN2O4/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/h11-12,15-19,23,27H,4-10,13-14H2,1-3H3,(H,32,33)
InChIKeyOEQFRYVNDPNIGP-UHFFFAOYSA-N
XLogP6.98
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.63
LogP ≤ 56.98
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]ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]ethyl]-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]ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 67227645) is methyl 2-[2-cyclopentyl-1-[3-fluoro-4-[2-(oxan-2-yloxy)propan-2-yl]phenyl]ethyl]-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]ethyl]-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]ethyl]-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]ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is OEQFRYVNDPNIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37FN2O4/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/h11-12,15-19,23,27H,4-10,13-14H2,1-3H3,(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]ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
methyl 2-[2-cyclopentyl-1-[3-fluoro-4-[2-(oxan-2-yloxy)propan-2-yl]phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 508.63 g/mol, XLogP of 6.98, 8 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]ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 67227645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).