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

C20H20N4O3 — CID 86299904

IUPACpropan-2-yl N-[3-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
SMILESC=CC(=O)Nc1cccc(-c2c[nH]c3ncc(NC(=O)OC(C)C)cc23)c1
InChIInChI=1S/C20H20N4O3/c1-4-18(25)23-14-7-5-6-13(8-14)17-11-22-19-16(17)9-15(10-21-19)24-20(26)27-12(2)3/h4-12H,1H2,2-3H3,(H,21,22)(H,23,25)(H,24,26)
InChIKeyRAPFBJZEJFEFAB-UHFFFAOYSA-N
MW364.41 g/mol
LogP4.31
Rot. Bonds5

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

propan-2-yl N-[3-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate (PubChem CID 86299904) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is propan-2-yl N-[3-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[3-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
PubChem CID86299904
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Namepropan-2-yl N-[3-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
SMILESC=CC(=O)Nc1cccc(-c2c[nH]c3ncc(NC(=O)OC(C)C)cc23)c1
InChIInChI=1S/C20H20N4O3/c1-4-18(25)23-14-7-5-6-13(8-14)17-11-22-19-16(17)9-15(10-21-19)24-20(26)27-12(2)3/h4-12H,1H2,2-3H3,(H,21,22)(H,23,25)(H,24,26)
InChIKeyRAPFBJZEJFEFAB-UHFFFAOYSA-N
XLogP4.31
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 54.31
H-Bond Donors ≤ 53
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-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
The IUPAC name of propan-2-yl N-[3-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate (CID 86299904) is propan-2-yl N-[3-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate.
What is the SMILES notation for propan-2-yl N-[3-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
The canonical SMILES for propan-2-yl N-[3-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate is C=CC(=O)Nc1cccc(-c2c[nH]c3ncc(NC(=O)OC(C)C)cc23)c1.
What is the InChIKey of propan-2-yl N-[3-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
The InChIKey is RAPFBJZEJFEFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-4-18(25)23-14-7-5-6-13(8-14)17-11-22-19-16(17)9-15(10-21-19)24-20(26)27-12(2)3/h4-12H,1H2,2-3H3,(H,21,22)(H,23,25)(H,24,26).
What are the key properties of propan-2-yl N-[3-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
propan-2-yl N-[3-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate has a molecular weight of 364.41 g/mol, XLogP of 4.31, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[3-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate is sourced from PubChem (CID 86299904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).