benzyl N-[3-[3-(2-oxobutanoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate

C25H22N4O4 — CID 86299905

IUPACbenzyl N-[3-[3-(2-oxobutanoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
SMILESCCC(=O)C(=O)Nc1cccc(-c2c[nH]c3ncc(NC(=O)OCc4ccccc4)cc23)c1
InChIInChI=1S/C25H22N4O4/c1-2-22(30)24(31)28-18-10-6-9-17(11-18)21-14-27-23-20(21)12-19(13-26-23)29-25(32)33-15-16-7-4-3-5-8-16/h3-14H,2,15H2,1H3,(H,26,27)(H,28,31)(H,29,32)
InChIKeyMIMRWDGRCBIQKV-UHFFFAOYSA-N
MW442.48 g/mol
LogP4.90
Rot. Bonds7

About benzyl N-[3-[3-(2-oxobutanoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate

benzyl N-[3-[3-(2-oxobutanoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate (PubChem CID 86299905) has the molecular formula C25H22N4O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is benzyl N-[3-[3-(2-oxobutanoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[3-(2-oxobutanoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
PubChem CID86299905
Molecular FormulaC25H22N4O4
Molecular Weight442.48 g/mol
Exact Mass442.16
IUPAC Namebenzyl N-[3-[3-(2-oxobutanoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
SMILESCCC(=O)C(=O)Nc1cccc(-c2c[nH]c3ncc(NC(=O)OCc4ccccc4)cc23)c1
InChIInChI=1S/C25H22N4O4/c1-2-22(30)24(31)28-18-10-6-9-17(11-18)21-14-27-23-20(21)12-19(13-26-23)29-25(32)33-15-16-7-4-3-5-8-16/h3-14H,2,15H2,1H3,(H,26,27)(H,28,31)(H,29,32)
InChIKeyMIMRWDGRCBIQKV-UHFFFAOYSA-N
XLogP4.90
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[3-(2-oxobutanoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
The IUPAC name of benzyl N-[3-[3-(2-oxobutanoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate (CID 86299905) is benzyl N-[3-[3-(2-oxobutanoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate.
What is the SMILES notation for benzyl N-[3-[3-(2-oxobutanoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
The canonical SMILES for benzyl N-[3-[3-(2-oxobutanoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate is CCC(=O)C(=O)Nc1cccc(-c2c[nH]c3ncc(NC(=O)OCc4ccccc4)cc23)c1.
What is the InChIKey of benzyl N-[3-[3-(2-oxobutanoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
The InChIKey is MIMRWDGRCBIQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O4/c1-2-22(30)24(31)28-18-10-6-9-17(11-18)21-14-27-23-20(21)12-19(13-26-23)29-25(32)33-15-16-7-4-3-5-8-16/h3-14H,2,15H2,1H3,(H,26,27)(H,28,31)(H,29,32).
What are the key properties of benzyl N-[3-[3-(2-oxobutanoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
benzyl N-[3-[3-(2-oxobutanoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate has a molecular weight of 442.48 g/mol, XLogP of 4.90, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[3-(2-oxobutanoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate is sourced from PubChem (CID 86299905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).