tert-butyl (E)-3-(1-methylpyrrolo[2,3-b]pyridin-5-yl)prop-2-enoate

C15H18N2O2 — CID 118444801

IUPACtert-butyl (E)-3-(1-methylpyrrolo[2,3-b]pyridin-5-yl)prop-2-enoate
SMILESCn1ccc2cc(/C=C/C(=O)OC(C)(C)C)cnc21
InChIInChI=1S/C15H18N2O2/c1-15(2,3)19-13(18)6-5-11-9-12-7-8-17(4)14(12)16-10-11/h5-10H,1-4H3/b6-5+
InChIKeyTYMVDRIRMHGRLH-AATRIKPKSA-N
MW258.32 g/mol
LogP2.93
Rot. Bonds2

About tert-butyl (E)-3-(1-methylpyrrolo[2,3-b]pyridin-5-yl)prop-2-enoate

tert-butyl (E)-3-(1-methylpyrrolo[2,3-b]pyridin-5-yl)prop-2-enoate (PubChem CID 118444801) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is tert-butyl (E)-3-(1-methylpyrrolo[2,3-b]pyridin-5-yl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-(1-methylpyrrolo[2,3-b]pyridin-5-yl)prop-2-enoate
PubChem CID118444801
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Nametert-butyl (E)-3-(1-methylpyrrolo[2,3-b]pyridin-5-yl)prop-2-enoate
SMILESCn1ccc2cc(/C=C/C(=O)OC(C)(C)C)cnc21
InChIInChI=1S/C15H18N2O2/c1-15(2,3)19-13(18)6-5-11-9-12-7-8-17(4)14(12)16-10-11/h5-10H,1-4H3/b6-5+
InChIKeyTYMVDRIRMHGRLH-AATRIKPKSA-N
XLogP2.93
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.93
H-Bond Donors ≤ 50
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 tert-butyl (E)-3-(1-methylpyrrolo[2,3-b]pyridin-5-yl)prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-(1-methylpyrrolo[2,3-b]pyridin-5-yl)prop-2-enoate (CID 118444801) is tert-butyl (E)-3-(1-methylpyrrolo[2,3-b]pyridin-5-yl)prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-(1-methylpyrrolo[2,3-b]pyridin-5-yl)prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-(1-methylpyrrolo[2,3-b]pyridin-5-yl)prop-2-enoate is Cn1ccc2cc(/C=C/C(=O)OC(C)(C)C)cnc21.
What is the InChIKey of tert-butyl (E)-3-(1-methylpyrrolo[2,3-b]pyridin-5-yl)prop-2-enoate?
The InChIKey is TYMVDRIRMHGRLH-AATRIKPKSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-15(2,3)19-13(18)6-5-11-9-12-7-8-17(4)14(12)16-10-11/h5-10H,1-4H3/b6-5+.
What are the key properties of tert-butyl (E)-3-(1-methylpyrrolo[2,3-b]pyridin-5-yl)prop-2-enoate?
tert-butyl (E)-3-(1-methylpyrrolo[2,3-b]pyridin-5-yl)prop-2-enoate has a molecular weight of 258.32 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-(1-methylpyrrolo[2,3-b]pyridin-5-yl)prop-2-enoate is sourced from PubChem (CID 118444801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).