methyl 3-benzamido-5-[(2-fluoro-5-methoxyphenyl)methylamino]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate

C29H29FN4O5 — CID 45162325

IUPACmethyl 3-benzamido-5-[(2-fluoro-5-methoxyphenyl)methylamino]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccccc2)c2cc(NCc3cc(OC)ccc3F)cnc2n1CC1CCCO1
InChIInChI=1S/C29H29FN4O5/c1-37-21-10-11-24(30)19(13-21)15-31-20-14-23-25(33-28(35)18-7-4-3-5-8-18)26(29(36)38-2)34(27(23)32-16-20)17-22-9-6-12-39-22/h3-5,7-8,10-11,13-14,16,22,31H,6,9,12,15,17H2,1-2H3,(H,33,35)
InChIKeyPIMWDSUHUILISO-UHFFFAOYSA-N
MW532.57 g/mol
LogP5.01
Rot. Bonds9

About methyl 3-benzamido-5-[(2-fluoro-5-methoxyphenyl)methylamino]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 3-benzamido-5-[(2-fluoro-5-methoxyphenyl)methylamino]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 45162325) has the molecular formula C29H29FN4O5 and a molecular weight of 532.57 g/mol. Its IUPAC name is methyl 3-benzamido-5-[(2-fluoro-5-methoxyphenyl)methylamino]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-benzamido-5-[(2-fluoro-5-methoxyphenyl)methylamino]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID45162325
Molecular FormulaC29H29FN4O5
Molecular Weight532.57 g/mol
Exact Mass532.21
IUPAC Namemethyl 3-benzamido-5-[(2-fluoro-5-methoxyphenyl)methylamino]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccccc2)c2cc(NCc3cc(OC)ccc3F)cnc2n1CC1CCCO1
InChIInChI=1S/C29H29FN4O5/c1-37-21-10-11-24(30)19(13-21)15-31-20-14-23-25(33-28(35)18-7-4-3-5-8-18)26(29(36)38-2)34(27(23)32-16-20)17-22-9-6-12-39-22/h3-5,7-8,10-11,13-14,16,22,31H,6,9,12,15,17H2,1-2H3,(H,33,35)
InChIKeyPIMWDSUHUILISO-UHFFFAOYSA-N
XLogP5.01
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.57
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-benzamido-5-[(2-fluoro-5-methoxyphenyl)methylamino]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 3-benzamido-5-[(2-fluoro-5-methoxyphenyl)methylamino]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate (CID 45162325) is methyl 3-benzamido-5-[(2-fluoro-5-methoxyphenyl)methylamino]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-benzamido-5-[(2-fluoro-5-methoxyphenyl)methylamino]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-benzamido-5-[(2-fluoro-5-methoxyphenyl)methylamino]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1c(NC(=O)c2ccccc2)c2cc(NCc3cc(OC)ccc3F)cnc2n1CC1CCCO1.
What is the InChIKey of methyl 3-benzamido-5-[(2-fluoro-5-methoxyphenyl)methylamino]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is PIMWDSUHUILISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O5/c1-37-21-10-11-24(30)19(13-21)15-31-20-14-23-25(33-28(35)18-7-4-3-5-8-18)26(29(36)38-2)34(27(23)32-16-20)17-22-9-6-12-39-22/h3-5,7-8,10-11,13-14,16,22,31H,6,9,12,15,17H2,1-2H3,(H,33,35).
What are the key properties of methyl 3-benzamido-5-[(2-fluoro-5-methoxyphenyl)methylamino]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 3-benzamido-5-[(2-fluoro-5-methoxyphenyl)methylamino]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 532.57 g/mol, XLogP of 5.01, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzamido-5-[(2-fluoro-5-methoxyphenyl)methylamino]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 45162325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).