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

C21H20N4O3 — CID 134445682

IUPACbenzyl N-[3-(1-prop-2-enoylazetidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
SMILESC=CC(=O)N1CC(c2c[nH]c3ncc(NC(=O)OCc4ccccc4)cc23)C1
InChIInChI=1S/C21H20N4O3/c1-2-19(26)25-11-15(12-25)18-10-23-20-17(18)8-16(9-22-20)24-21(27)28-13-14-6-4-3-5-7-14/h2-10,15H,1,11-13H2,(H,22,23)(H,24,27)
InChIKeyWTIPLASUTLBLLB-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.42
Rot. Bonds5

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

benzyl N-[3-(1-prop-2-enoylazetidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate (PubChem CID 134445682) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is benzyl N-[3-(1-prop-2-enoylazetidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(1-prop-2-enoylazetidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
PubChem CID134445682
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Namebenzyl N-[3-(1-prop-2-enoylazetidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
SMILESC=CC(=O)N1CC(c2c[nH]c3ncc(NC(=O)OCc4ccccc4)cc23)C1
InChIInChI=1S/C21H20N4O3/c1-2-19(26)25-11-15(12-25)18-10-23-20-17(18)8-16(9-22-20)24-21(27)28-13-14-6-4-3-5-7-14/h2-10,15H,1,11-13H2,(H,22,23)(H,24,27)
InChIKeyWTIPLASUTLBLLB-UHFFFAOYSA-N
XLogP3.42
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze benzyl N-[3-(1-prop-2-enoylazetidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[3-[1-(3-oxopent-1-en-2-yl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
CID 163953018
[5-[5-(phenylmethoxycarbonylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,4-dihydro-2H-pyridin-1-yl] 2,2-dimethylpropanoate
CID 174778767
benzyl N-[3-(3-hydroxyazetidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate;tert-butyl formate
CID 174778758
benzyl N-[(1-prop-2-enoylpiperidin-3-yl)methyl]carbamate
CID 166410489
(3-fluorophenyl)methyl N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
CID 141415791
3-[5-[(2-phenylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid
CID 69011596
benzyl N-[3-(3-formyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enyl]carbamate
CID 169472347
(3-cyanophenyl)methyl N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
CID 161144076
benzyl N-(4-prop-2-enoxyphenyl)carbamate
CID 4952532
benzyl N-[(3R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydro-1,5-naphthyridin-3-yl]carbamate
CID 131742397
2-[5-(phenylmethoxycarbonylamino)-2-pyridinyl]acetic acid
CID 107338260
benzyl N-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]carbamate
CID 112502827

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(1-prop-2-enoylazetidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
The IUPAC name of benzyl N-[3-(1-prop-2-enoylazetidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate (CID 134445682) is benzyl N-[3-(1-prop-2-enoylazetidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate.
What is the SMILES notation for benzyl N-[3-(1-prop-2-enoylazetidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
The canonical SMILES for benzyl N-[3-(1-prop-2-enoylazetidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate is C=CC(=O)N1CC(c2c[nH]c3ncc(NC(=O)OCc4ccccc4)cc23)C1.
What is the InChIKey of benzyl N-[3-(1-prop-2-enoylazetidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
The InChIKey is WTIPLASUTLBLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-2-19(26)25-11-15(12-25)18-10-23-20-17(18)8-16(9-22-20)24-21(27)28-13-14-6-4-3-5-7-14/h2-10,15H,1,11-13H2,(H,22,23)(H,24,27).
What are the key properties of benzyl N-[3-(1-prop-2-enoylazetidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
benzyl N-[3-(1-prop-2-enoylazetidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate has a molecular weight of 376.42 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(1-prop-2-enoylazetidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate is sourced from PubChem (CID 134445682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).