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

C21H17N5O3 — CID 660704

IUPAC2-amino-1-(1,3-benzodioxol-5-yl)-N-cyclopropylpyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESNc1c(C(=O)NC2CC2)c2nc3ccccc3nc2n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C21H17N5O3/c22-19-17(21(27)23-11-5-6-11)18-20(25-14-4-2-1-3-13(14)24-18)26(19)12-7-8-15-16(9-12)29-10-28-15/h1-4,7-9,11H,5-6,10,22H2,(H,23,27)
InChIKeyFALMKKZFHGDVIU-UHFFFAOYSA-N
MW387.40 g/mol
LogP2.78
Rot. Bonds3

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

2-amino-1-(1,3-benzodioxol-5-yl)-N-cyclopropylpyrrolo[3,2-b]quinoxaline-3-carboxamide (PubChem CID 660704) 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-cyclopropylpyrrolo[3,2-b]quinoxaline-3-carboxamide.

Molecular Properties

Compound Name2-amino-1-(1,3-benzodioxol-5-yl)-N-cyclopropylpyrrolo[3,2-b]quinoxaline-3-carboxamide
PubChem CID660704
Molecular FormulaC21H17N5O3
Molecular Weight387.40 g/mol
Exact Mass387.13
IUPAC Name2-amino-1-(1,3-benzodioxol-5-yl)-N-cyclopropylpyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESNc1c(C(=O)NC2CC2)c2nc3ccccc3nc2n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C21H17N5O3/c22-19-17(21(27)23-11-5-6-11)18-20(25-14-4-2-1-3-13(14)24-18)26(19)12-7-8-15-16(9-12)29-10-28-15/h1-4,7-9,11H,5-6,10,22H2,(H,23,27)
InChIKeyFALMKKZFHGDVIU-UHFFFAOYSA-N
XLogP2.78
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(1,3-benzodioxol-5-yl)-N-cyclopropylpyrrolo[3,2-b]quinoxaline-3-carboxamide?
The IUPAC name of 2-amino-1-(1,3-benzodioxol-5-yl)-N-cyclopropylpyrrolo[3,2-b]quinoxaline-3-carboxamide (CID 660704) is 2-amino-1-(1,3-benzodioxol-5-yl)-N-cyclopropylpyrrolo[3,2-b]quinoxaline-3-carboxamide.
What is the SMILES notation for 2-amino-1-(1,3-benzodioxol-5-yl)-N-cyclopropylpyrrolo[3,2-b]quinoxaline-3-carboxamide?
The canonical SMILES for 2-amino-1-(1,3-benzodioxol-5-yl)-N-cyclopropylpyrrolo[3,2-b]quinoxaline-3-carboxamide is Nc1c(C(=O)NC2CC2)c2nc3ccccc3nc2n1-c1ccc2c(c1)OCO2.
What is the InChIKey of 2-amino-1-(1,3-benzodioxol-5-yl)-N-cyclopropylpyrrolo[3,2-b]quinoxaline-3-carboxamide?
The InChIKey is FALMKKZFHGDVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O3/c22-19-17(21(27)23-11-5-6-11)18-20(25-14-4-2-1-3-13(14)24-18)26(19)12-7-8-15-16(9-12)29-10-28-15/h1-4,7-9,11H,5-6,10,22H2,(H,23,27).
What are the key properties of 2-amino-1-(1,3-benzodioxol-5-yl)-N-cyclopropylpyrrolo[3,2-b]quinoxaline-3-carboxamide?
2-amino-1-(1,3-benzodioxol-5-yl)-N-cyclopropylpyrrolo[3,2-b]quinoxaline-3-carboxamide has a molecular weight of 387.40 g/mol, XLogP of 2.78, 3 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-cyclopropylpyrrolo[3,2-b]quinoxaline-3-carboxamide is sourced from PubChem (CID 660704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).