2-amino-1-(1,3-benzodioxol-5-yl)-N-prop-2-enylpyrrolo[3,2-b]quinoxaline-3-carboxamide

C21H17N5O3 — CID 659088

IUPAC2-amino-1-(1,3-benzodioxol-5-yl)-N-prop-2-enylpyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESC=CCNC(=O)c1c(N)n(-c2ccc3c(c2)OCO3)c2nc3ccccc3nc12
InChIInChI=1S/C21H17N5O3/c1-2-9-23-21(27)17-18-20(25-14-6-4-3-5-13(14)24-18)26(19(17)22)12-7-8-15-16(10-12)29-11-28-15/h2-8,10H,1,9,11,22H2,(H,23,27)
InChIKeyFJISCFGBGYNXTO-UHFFFAOYSA-N
MW387.40 g/mol
LogP2.80
Rot. Bonds4

About 2-amino-1-(1,3-benzodioxol-5-yl)-N-prop-2-enylpyrrolo[3,2-b]quinoxaline-3-carboxamide

2-amino-1-(1,3-benzodioxol-5-yl)-N-prop-2-enylpyrrolo[3,2-b]quinoxaline-3-carboxamide (PubChem CID 659088) has the molecular formula C21H17N5O3 and a molecular weight of 387.40 g/mol. Its IUPAC name is 2-amino-1-(1,3-benzodioxol-5-yl)-N-prop-2-enylpyrrolo[3,2-b]quinoxaline-3-carboxamide.

Molecular Properties

Compound Name2-amino-1-(1,3-benzodioxol-5-yl)-N-prop-2-enylpyrrolo[3,2-b]quinoxaline-3-carboxamide
PubChem CID659088
Molecular FormulaC21H17N5O3
Molecular Weight387.40 g/mol
Exact Mass387.13
IUPAC Name2-amino-1-(1,3-benzodioxol-5-yl)-N-prop-2-enylpyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESC=CCNC(=O)c1c(N)n(-c2ccc3c(c2)OCO3)c2nc3ccccc3nc12
InChIInChI=1S/C21H17N5O3/c1-2-9-23-21(27)17-18-20(25-14-6-4-3-5-13(14)24-18)26(19(17)22)12-7-8-15-16(10-12)29-11-28-15/h2-8,10H,1,9,11,22H2,(H,23,27)
InChIKeyFJISCFGBGYNXTO-UHFFFAOYSA-N
XLogP2.80
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(1,3-benzodioxol-5-yl)-N-prop-2-enylpyrrolo[3,2-b]quinoxaline-3-carboxamide?
The IUPAC name of 2-amino-1-(1,3-benzodioxol-5-yl)-N-prop-2-enylpyrrolo[3,2-b]quinoxaline-3-carboxamide (CID 659088) is 2-amino-1-(1,3-benzodioxol-5-yl)-N-prop-2-enylpyrrolo[3,2-b]quinoxaline-3-carboxamide.
What is the SMILES notation for 2-amino-1-(1,3-benzodioxol-5-yl)-N-prop-2-enylpyrrolo[3,2-b]quinoxaline-3-carboxamide?
The canonical SMILES for 2-amino-1-(1,3-benzodioxol-5-yl)-N-prop-2-enylpyrrolo[3,2-b]quinoxaline-3-carboxamide is C=CCNC(=O)c1c(N)n(-c2ccc3c(c2)OCO3)c2nc3ccccc3nc12.
What is the InChIKey of 2-amino-1-(1,3-benzodioxol-5-yl)-N-prop-2-enylpyrrolo[3,2-b]quinoxaline-3-carboxamide?
The InChIKey is FJISCFGBGYNXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O3/c1-2-9-23-21(27)17-18-20(25-14-6-4-3-5-13(14)24-18)26(19(17)22)12-7-8-15-16(10-12)29-11-28-15/h2-8,10H,1,9,11,22H2,(H,23,27).
What are the key properties of 2-amino-1-(1,3-benzodioxol-5-yl)-N-prop-2-enylpyrrolo[3,2-b]quinoxaline-3-carboxamide?
2-amino-1-(1,3-benzodioxol-5-yl)-N-prop-2-enylpyrrolo[3,2-b]quinoxaline-3-carboxamide has a molecular weight of 387.40 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(1,3-benzodioxol-5-yl)-N-prop-2-enylpyrrolo[3,2-b]quinoxaline-3-carboxamide is sourced from PubChem (CID 659088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).