4-[2-(aminomethyl)-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide

C18H17N5O2 — CID 150354715

IUPAC4-[2-(aminomethyl)-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide
SMILESC=CC(=O)Nc1cccc(-c2cnc(C(N)=O)c3[nH]ccc23)c1CN
InChIInChI=1S/C18H17N5O2/c1-2-15(24)23-14-5-3-4-10(12(14)8-19)13-9-22-17(18(20)25)16-11(13)6-7-21-16/h2-7,9,21H,1,8,19H2,(H2,20,25)(H,23,24)
InChIKeyGULXOPZTJLFNRL-UHFFFAOYSA-N
MW335.37 g/mol
LogP1.91
Rot. Bonds5

About 4-[2-(aminomethyl)-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide

4-[2-(aminomethyl)-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide (PubChem CID 150354715) has the molecular formula C18H17N5O2 and a molecular weight of 335.37 g/mol. Its IUPAC name is 4-[2-(aminomethyl)-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide.

Molecular Properties

Compound Name4-[2-(aminomethyl)-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide
PubChem CID150354715
Molecular FormulaC18H17N5O2
Molecular Weight335.37 g/mol
Exact Mass335.14
IUPAC Name4-[2-(aminomethyl)-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide
SMILESC=CC(=O)Nc1cccc(-c2cnc(C(N)=O)c3[nH]ccc23)c1CN
InChIInChI=1S/C18H17N5O2/c1-2-15(24)23-14-5-3-4-10(12(14)8-19)13-9-22-17(18(20)25)16-11(13)6-7-21-16/h2-7,9,21H,1,8,19H2,(H2,20,25)(H,23,24)
InChIKeyGULXOPZTJLFNRL-UHFFFAOYSA-N
XLogP1.91
TPSA126.89 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 51.91
H-Bond Donors ≤ 54
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 4-[2-(aminomethyl)-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide?
The IUPAC name of 4-[2-(aminomethyl)-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide (CID 150354715) is 4-[2-(aminomethyl)-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide.
What is the SMILES notation for 4-[2-(aminomethyl)-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide?
The canonical SMILES for 4-[2-(aminomethyl)-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide is C=CC(=O)Nc1cccc(-c2cnc(C(N)=O)c3[nH]ccc23)c1CN.
What is the InChIKey of 4-[2-(aminomethyl)-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide?
The InChIKey is GULXOPZTJLFNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2/c1-2-15(24)23-14-5-3-4-10(12(14)8-19)13-9-22-17(18(20)25)16-11(13)6-7-21-16/h2-7,9,21H,1,8,19H2,(H2,20,25)(H,23,24).
What are the key properties of 4-[2-(aminomethyl)-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide?
4-[2-(aminomethyl)-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide has a molecular weight of 335.37 g/mol, XLogP of 1.91, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(aminomethyl)-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide is sourced from PubChem (CID 150354715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).