[3-(1-prop-2-enoyl-3,4-dihydro-2H-pyridin-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamic acid

C16H16N4O3 — CID 122553748

IUPAC[3-(1-prop-2-enoyl-3,4-dihydro-2H-pyridin-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamic acid
SMILESC=CC(=O)N1C=C(c2c[nH]c3ncc(NC(=O)O)cc23)CCC1
InChIInChI=1S/C16H16N4O3/c1-2-14(21)20-5-3-4-10(9-20)13-8-18-15-12(13)6-11(7-17-15)19-16(22)23/h2,6-9,19H,1,3-5H2,(H,17,18)(H,22,23)
InChIKeyCPTNCLNGNKURFN-UHFFFAOYSA-N
MW312.33 g/mol
LogP2.80
Rot. Bonds3

About [3-(1-prop-2-enoyl-3,4-dihydro-2H-pyridin-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamic acid

[3-(1-prop-2-enoyl-3,4-dihydro-2H-pyridin-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamic acid (PubChem CID 122553748) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is [3-(1-prop-2-enoyl-3,4-dihydro-2H-pyridin-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamic acid.

Molecular Properties

Compound Name[3-(1-prop-2-enoyl-3,4-dihydro-2H-pyridin-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamic acid
PubChem CID122553748
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC Name[3-(1-prop-2-enoyl-3,4-dihydro-2H-pyridin-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamic acid
SMILESC=CC(=O)N1C=C(c2c[nH]c3ncc(NC(=O)O)cc23)CCC1
InChIInChI=1S/C16H16N4O3/c1-2-14(21)20-5-3-4-10(9-20)13-8-18-15-12(13)6-11(7-17-15)19-16(22)23/h2,6-9,19H,1,3-5H2,(H,17,18)(H,22,23)
InChIKeyCPTNCLNGNKURFN-UHFFFAOYSA-N
XLogP2.80
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 [3-(1-prop-2-enoyl-3,4-dihydro-2H-pyridin-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamic acid?
The IUPAC name of [3-(1-prop-2-enoyl-3,4-dihydro-2H-pyridin-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamic acid (CID 122553748) is [3-(1-prop-2-enoyl-3,4-dihydro-2H-pyridin-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamic acid.
What is the SMILES notation for [3-(1-prop-2-enoyl-3,4-dihydro-2H-pyridin-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamic acid?
The canonical SMILES for [3-(1-prop-2-enoyl-3,4-dihydro-2H-pyridin-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamic acid is C=CC(=O)N1C=C(c2c[nH]c3ncc(NC(=O)O)cc23)CCC1.
What is the InChIKey of [3-(1-prop-2-enoyl-3,4-dihydro-2H-pyridin-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamic acid?
The InChIKey is CPTNCLNGNKURFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3/c1-2-14(21)20-5-3-4-10(9-20)13-8-18-15-12(13)6-11(7-17-15)19-16(22)23/h2,6-9,19H,1,3-5H2,(H,17,18)(H,22,23).
What are the key properties of [3-(1-prop-2-enoyl-3,4-dihydro-2H-pyridin-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamic acid?
[3-(1-prop-2-enoyl-3,4-dihydro-2H-pyridin-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamic acid has a molecular weight of 312.33 g/mol, XLogP of 2.80, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-prop-2-enoyl-3,4-dihydro-2H-pyridin-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamic acid is sourced from PubChem (CID 122553748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).