benzyl N-[3-(3-formyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enyl]carbamate

C19H17N3O3 — CID 169472347

IUPACbenzyl N-[3-(3-formyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enyl]carbamate
SMILESO=Cc1c[nH]c2ncc(C=CCNC(=O)OCc3ccccc3)cc12
InChIInChI=1S/C19H17N3O3/c23-12-16-11-22-18-17(16)9-15(10-21-18)7-4-8-20-19(24)25-13-14-5-2-1-3-6-14/h1-7,9-12H,8,13H2,(H,20,24)(H,21,22)
InChIKeyWJWNAHOGFLOYNG-UHFFFAOYSA-N
MW335.36 g/mol
LogP3.32
Rot. Bonds6

About benzyl N-[3-(3-formyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enyl]carbamate

benzyl N-[3-(3-formyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enyl]carbamate (PubChem CID 169472347) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is benzyl N-[3-(3-formyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(3-formyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enyl]carbamate
PubChem CID169472347
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC Namebenzyl N-[3-(3-formyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enyl]carbamate
SMILESO=Cc1c[nH]c2ncc(C=CCNC(=O)OCc3ccccc3)cc12
InChIInChI=1S/C19H17N3O3/c23-12-16-11-22-18-17(16)9-15(10-21-18)7-4-8-20-19(24)25-13-14-5-2-1-3-6-14/h1-7,9-12H,8,13H2,(H,20,24)(H,21,22)
InChIKeyWJWNAHOGFLOYNG-UHFFFAOYSA-N
XLogP3.32
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[3-(2-chloro-3-pyridinyl)prop-2-enyl]carbamate
CID 169471062
benzyl N-(3-pyrimidin-5-ylprop-2-enyl)carbamate
CID 169470986
methyl 5-[3-(phenylmethoxycarbonylamino)prop-1-enyl]pyridine-2-carboxylate
CID 169472039
benzyl N-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]carbamate
CID 169472204
benzyl N-[3-(5-bromo-1H-indol-3-yl)prop-2-enyl]carbamate
CID 169472989
benzyl N-[3-(3-chloroquinoxalin-6-yl)prop-2-enyl]carbamate
CID 169472338
2-[5-[3-(phenylmethoxycarbonylamino)prop-1-enyl]-2-pyridinyl]acetic acid
CID 169472043
benzyl N-[3-(3,5-difluorophenyl)prop-2-enyl]carbamate
CID 169471167
2,6-difluoro-4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169472166
benzyl N-[3-(3-phenylphenyl)prop-2-enyl]carbamate
CID 169472386
benzyl N-[3-(4-ethenylphenyl)prop-2-enyl]carbamate
CID 169471136
benzyl N-[3-[4-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169471202

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(3-formyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enyl]carbamate?
The IUPAC name of benzyl N-[3-(3-formyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enyl]carbamate (CID 169472347) is benzyl N-[3-(3-formyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enyl]carbamate.
What is the SMILES notation for benzyl N-[3-(3-formyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enyl]carbamate?
The canonical SMILES for benzyl N-[3-(3-formyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enyl]carbamate is O=Cc1c[nH]c2ncc(C=CCNC(=O)OCc3ccccc3)cc12.
What is the InChIKey of benzyl N-[3-(3-formyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enyl]carbamate?
The InChIKey is WJWNAHOGFLOYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3/c23-12-16-11-22-18-17(16)9-15(10-21-18)7-4-8-20-19(24)25-13-14-5-2-1-3-6-14/h1-7,9-12H,8,13H2,(H,20,24)(H,21,22).
What are the key properties of benzyl N-[3-(3-formyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enyl]carbamate?
benzyl N-[3-(3-formyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enyl]carbamate has a molecular weight of 335.36 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(3-formyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 169472347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).