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

C26H21N5O4 — CID 86300349

IUPAC(3-cyanophenyl)methyl 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)OCc4cccc(C#N)c4)cc23)c1
InChIInChI=1S/C26H21N5O4/c1-2-23(32)25(33)30-19-8-4-7-18(10-19)22-14-29-24-21(22)11-20(13-28-24)31-26(34)35-15-17-6-3-5-16(9-17)12-27/h3-11,13-14H,2,15H2,1H3,(H,28,29)(H,30,33)(H,31,34)
InChIKeyBFHKIHRYKRRVFT-UHFFFAOYSA-N
MW467.49 g/mol
LogP4.77
Rot. Bonds7

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

(3-cyanophenyl)methyl N-[3-[3-(2-oxobutanoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate (PubChem CID 86300349) has the molecular formula C26H21N5O4 and a molecular weight of 467.49 g/mol. Its IUPAC name is (3-cyanophenyl)methyl N-[3-[3-(2-oxobutanoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate.

Molecular Properties

Compound Name(3-cyanophenyl)methyl N-[3-[3-(2-oxobutanoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
PubChem CID86300349
Molecular FormulaC26H21N5O4
Molecular Weight467.49 g/mol
Exact Mass467.16
IUPAC Name(3-cyanophenyl)methyl 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)OCc4cccc(C#N)c4)cc23)c1
InChIInChI=1S/C26H21N5O4/c1-2-23(32)25(33)30-19-8-4-7-18(10-19)22-14-29-24-21(22)11-20(13-28-24)31-26(34)35-15-17-6-3-5-16(9-17)12-27/h3-11,13-14H,2,15H2,1H3,(H,28,29)(H,30,33)(H,31,34)
InChIKeyBFHKIHRYKRRVFT-UHFFFAOYSA-N
XLogP4.77
TPSA136.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.49
LogP ≤ 54.77
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-oxobutanoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
The IUPAC name of (3-cyanophenyl)methyl N-[3-[3-(2-oxobutanoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate (CID 86300349) is (3-cyanophenyl)methyl N-[3-[3-(2-oxobutanoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate.
What is the SMILES notation for (3-cyanophenyl)methyl N-[3-[3-(2-oxobutanoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
The canonical SMILES for (3-cyanophenyl)methyl 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)OCc4cccc(C#N)c4)cc23)c1.
What is the InChIKey of (3-cyanophenyl)methyl N-[3-[3-(2-oxobutanoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
The InChIKey is BFHKIHRYKRRVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O4/c1-2-23(32)25(33)30-19-8-4-7-18(10-19)22-14-29-24-21(22)11-20(13-28-24)31-26(34)35-15-17-6-3-5-16(9-17)12-27/h3-11,13-14H,2,15H2,1H3,(H,28,29)(H,30,33)(H,31,34).
What are the key properties of (3-cyanophenyl)methyl N-[3-[3-(2-oxobutanoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
(3-cyanophenyl)methyl N-[3-[3-(2-oxobutanoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate has a molecular weight of 467.49 g/mol, XLogP of 4.77, 7 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-oxobutanoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate is sourced from PubChem (CID 86300349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).