propan-2-yl N-[3-[3-[methyl(prop-2-enoyl)amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate

C21H22N4O3 — CID 86300049

IUPACpropan-2-yl N-[3-[3-[methyl(prop-2-enoyl)amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
SMILESC=CC(=O)N(C)c1cccc(-c2c[nH]c3ncc(NC(=O)OC(C)C)cc23)c1
InChIInChI=1S/C21H22N4O3/c1-5-19(26)25(4)16-8-6-7-14(9-16)18-12-23-20-17(18)10-15(11-22-20)24-21(27)28-13(2)3/h5-13H,1H2,2-4H3,(H,22,23)(H,24,27)
InChIKeyFKKDLSGOLGOLQR-UHFFFAOYSA-N
MW378.43 g/mol
LogP4.34
Rot. Bonds5

About propan-2-yl N-[3-[3-[methyl(prop-2-enoyl)amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate

propan-2-yl N-[3-[3-[methyl(prop-2-enoyl)amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate (PubChem CID 86300049) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is propan-2-yl N-[3-[3-[methyl(prop-2-enoyl)amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[3-[3-[methyl(prop-2-enoyl)amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
PubChem CID86300049
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Namepropan-2-yl N-[3-[3-[methyl(prop-2-enoyl)amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
SMILESC=CC(=O)N(C)c1cccc(-c2c[nH]c3ncc(NC(=O)OC(C)C)cc23)c1
InChIInChI=1S/C21H22N4O3/c1-5-19(26)25(4)16-8-6-7-14(9-16)18-12-23-20-17(18)10-15(11-22-20)24-21(27)28-13(2)3/h5-13H,1H2,2-4H3,(H,22,23)(H,24,27)
InChIKeyFKKDLSGOLGOLQR-UHFFFAOYSA-N
XLogP4.34
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[3-[3-[methyl(prop-2-enoyl)amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
The IUPAC name of propan-2-yl N-[3-[3-[methyl(prop-2-enoyl)amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate (CID 86300049) is propan-2-yl N-[3-[3-[methyl(prop-2-enoyl)amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate.
What is the SMILES notation for propan-2-yl N-[3-[3-[methyl(prop-2-enoyl)amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
The canonical SMILES for propan-2-yl N-[3-[3-[methyl(prop-2-enoyl)amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate is C=CC(=O)N(C)c1cccc(-c2c[nH]c3ncc(NC(=O)OC(C)C)cc23)c1.
What is the InChIKey of propan-2-yl N-[3-[3-[methyl(prop-2-enoyl)amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
The InChIKey is FKKDLSGOLGOLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-5-19(26)25(4)16-8-6-7-14(9-16)18-12-23-20-17(18)10-15(11-22-20)24-21(27)28-13(2)3/h5-13H,1H2,2-4H3,(H,22,23)(H,24,27).
What are the key properties of propan-2-yl N-[3-[3-[methyl(prop-2-enoyl)amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
propan-2-yl N-[3-[3-[methyl(prop-2-enoyl)amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate has a molecular weight of 378.43 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[3-[3-[methyl(prop-2-enoyl)amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate is sourced from PubChem (CID 86300049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).