(3-cyanophenyl)methyl N-[3-[3-(2-oxopropanoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate

C25H19N5O4 — CID 86300350

IUPAC(3-cyanophenyl)methyl N-[3-[3-(2-oxopropanoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
SMILESCC(=O)C(=O)Nc1cccc(-c2c[nH]c3ncc(NC(=O)OCc4cccc(C#N)c4)cc23)c1
InChIInChI=1S/C25H19N5O4/c1-15(31)24(32)29-19-7-3-6-18(9-19)22-13-28-23-21(22)10-20(12-27-23)30-25(33)34-14-17-5-2-4-16(8-17)11-26/h2-10,12-13H,14H2,1H3,(H,27,28)(H,29,32)(H,30,33)
InChIKeyQILJHYVMDWIYTO-UHFFFAOYSA-N
MW453.46 g/mol
LogP4.38
Rot. Bonds6

About (3-cyanophenyl)methyl N-[3-[3-(2-oxopropanoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate

(3-cyanophenyl)methyl N-[3-[3-(2-oxopropanoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate (PubChem CID 86300350) has the molecular formula C25H19N5O4 and a molecular weight of 453.46 g/mol. Its IUPAC name is (3-cyanophenyl)methyl N-[3-[3-(2-oxopropanoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate.

Molecular Properties

Compound Name(3-cyanophenyl)methyl N-[3-[3-(2-oxopropanoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
PubChem CID86300350
Molecular FormulaC25H19N5O4
Molecular Weight453.46 g/mol
Exact Mass453.14
IUPAC Name(3-cyanophenyl)methyl N-[3-[3-(2-oxopropanoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
SMILESCC(=O)C(=O)Nc1cccc(-c2c[nH]c3ncc(NC(=O)OCc4cccc(C#N)c4)cc23)c1
InChIInChI=1S/C25H19N5O4/c1-15(31)24(32)29-19-7-3-6-18(9-19)22-13-28-23-21(22)10-20(12-27-23)30-25(33)34-14-17-5-2-4-16(8-17)11-26/h2-10,12-13H,14H2,1H3,(H,27,28)(H,29,32)(H,30,33)
InChIKeyQILJHYVMDWIYTO-UHFFFAOYSA-N
XLogP4.38
TPSA136.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 (3-cyanophenyl)methyl N-[3-[3-(2-oxopropanoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
The IUPAC name of (3-cyanophenyl)methyl N-[3-[3-(2-oxopropanoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate (CID 86300350) is (3-cyanophenyl)methyl N-[3-[3-(2-oxopropanoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate.
What is the SMILES notation for (3-cyanophenyl)methyl N-[3-[3-(2-oxopropanoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
The canonical SMILES for (3-cyanophenyl)methyl N-[3-[3-(2-oxopropanoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate is CC(=O)C(=O)Nc1cccc(-c2c[nH]c3ncc(NC(=O)OCc4cccc(C#N)c4)cc23)c1.
What is the InChIKey of (3-cyanophenyl)methyl N-[3-[3-(2-oxopropanoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
The InChIKey is QILJHYVMDWIYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O4/c1-15(31)24(32)29-19-7-3-6-18(9-19)22-13-28-23-21(22)10-20(12-27-23)30-25(33)34-14-17-5-2-4-16(8-17)11-26/h2-10,12-13H,14H2,1H3,(H,27,28)(H,29,32)(H,30,33).
What are the key properties of (3-cyanophenyl)methyl N-[3-[3-(2-oxopropanoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
(3-cyanophenyl)methyl N-[3-[3-(2-oxopropanoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate has a molecular weight of 453.46 g/mol, XLogP of 4.38, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyanophenyl)methyl N-[3-[3-(2-oxopropanoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate is sourced from PubChem (CID 86300350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).