[(Z)-3-[methyl(propan-2-yl)amino]-3-oxo-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-1-en-2-yl] formate

C15H17N3O3 — CID 167169159

IUPAC[(Z)-3-[methyl(propan-2-yl)amino]-3-oxo-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-1-en-2-yl] formate
SMILESCC(C)N(C)C(=O)/C(=C/c1c[nH]c2ncccc12)OC=O
InChIInChI=1S/C15H17N3O3/c1-10(2)18(3)15(20)13(21-9-19)7-11-8-17-14-12(11)5-4-6-16-14/h4-10H,1-3H3,(H,16,17)/b13-7-
InChIKeyBGNGAEAAAONEDX-QPEQYQDCSA-N
MW287.32 g/mol
LogP1.94
Rot. Bonds5

About [(Z)-3-[methyl(propan-2-yl)amino]-3-oxo-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-1-en-2-yl] formate

[(Z)-3-[methyl(propan-2-yl)amino]-3-oxo-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-1-en-2-yl] formate (PubChem CID 167169159) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is [(Z)-3-[methyl(propan-2-yl)amino]-3-oxo-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-1-en-2-yl] formate.

Molecular Properties

Compound Name[(Z)-3-[methyl(propan-2-yl)amino]-3-oxo-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-1-en-2-yl] formate
PubChem CID167169159
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name[(Z)-3-[methyl(propan-2-yl)amino]-3-oxo-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-1-en-2-yl] formate
SMILESCC(C)N(C)C(=O)/C(=C/c1c[nH]c2ncccc12)OC=O
InChIInChI=1S/C15H17N3O3/c1-10(2)18(3)15(20)13(21-9-19)7-11-8-17-14-12(11)5-4-6-16-14/h4-10H,1-3H3,(H,16,17)/b13-7-
InChIKeyBGNGAEAAAONEDX-QPEQYQDCSA-N
XLogP1.94
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-(bromomethyl)-3-methylbut-1-enyl]-1H-pyrrolo[2,3-b]pyridine
CID 79323810
ethyl (E)-2-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoate
CID 104503426
(E)-2-cyano-N-[(1R)-1-phenylethyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 166512978
N-methyl-2-phenyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 69377006
2-(3,4-dimethoxyphenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid
CID 69375111
1H-pyrrolo[2,3-b]pyridin-3-yl formate
CID 57163255
(E)-2-cyano-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid
CID 119053850
2-(4-acetamidophenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid
CID 69374897
2-[4-(methanesulfonamido)phenyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 69377008
(E)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 18400612
N-propyl-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)butan-1-amine
CID 79330340
2-(4-fluorophenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 69376729

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-[methyl(propan-2-yl)amino]-3-oxo-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-1-en-2-yl] formate?
The IUPAC name of [(Z)-3-[methyl(propan-2-yl)amino]-3-oxo-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-1-en-2-yl] formate (CID 167169159) is [(Z)-3-[methyl(propan-2-yl)amino]-3-oxo-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-1-en-2-yl] formate.
What is the SMILES notation for [(Z)-3-[methyl(propan-2-yl)amino]-3-oxo-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-1-en-2-yl] formate?
The canonical SMILES for [(Z)-3-[methyl(propan-2-yl)amino]-3-oxo-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-1-en-2-yl] formate is CC(C)N(C)C(=O)/C(=C/c1c[nH]c2ncccc12)OC=O.
What is the InChIKey of [(Z)-3-[methyl(propan-2-yl)amino]-3-oxo-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-1-en-2-yl] formate?
The InChIKey is BGNGAEAAAONEDX-QPEQYQDCSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-10(2)18(3)15(20)13(21-9-19)7-11-8-17-14-12(11)5-4-6-16-14/h4-10H,1-3H3,(H,16,17)/b13-7-.
What are the key properties of [(Z)-3-[methyl(propan-2-yl)amino]-3-oxo-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-1-en-2-yl] formate?
[(Z)-3-[methyl(propan-2-yl)amino]-3-oxo-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-1-en-2-yl] formate has a molecular weight of 287.32 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-[methyl(propan-2-yl)amino]-3-oxo-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-1-en-2-yl] formate is sourced from PubChem (CID 167169159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).