2-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrolo[3,2-c]pyridin-4-amine

C21H16ClN3O2 — CID 155556928

IUPAC2-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrolo[3,2-c]pyridin-4-amine
SMILESClc1cccc(-c2cc3c(Nc4ccc5c(c4)OCCO5)nccc3[nH]2)c1
InChIInChI=1S/C21H16ClN3O2/c22-14-3-1-2-13(10-14)18-12-16-17(25-18)6-7-23-21(16)24-15-4-5-19-20(11-15)27-9-8-26-19/h1-7,10-12,25H,8-9H2,(H,23,24)
InChIKeyPKHXKINTEUQEPY-UHFFFAOYSA-N
MW377.83 g/mol
LogP5.40
Rot. Bonds3

About 2-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrolo[3,2-c]pyridin-4-amine

2-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrolo[3,2-c]pyridin-4-amine (PubChem CID 155556928) has the molecular formula C21H16ClN3O2 and a molecular weight of 377.83 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrolo[3,2-c]pyridin-4-amine.

Molecular Properties

Compound Name2-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrolo[3,2-c]pyridin-4-amine
PubChem CID155556928
Molecular FormulaC21H16ClN3O2
Molecular Weight377.83 g/mol
Exact Mass377.09
IUPAC Name2-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrolo[3,2-c]pyridin-4-amine
SMILESClc1cccc(-c2cc3c(Nc4ccc5c(c4)OCCO5)nccc3[nH]2)c1
InChIInChI=1S/C21H16ClN3O2/c22-14-3-1-2-13(10-14)18-12-16-17(25-18)6-7-23-21(16)24-15-4-5-19-20(11-15)27-9-8-26-19/h1-7,10-12,25H,8-9H2,(H,23,24)
InChIKeyPKHXKINTEUQEPY-UHFFFAOYSA-N
XLogP5.40
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.83
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrolo[3,2-c]pyridin-4-amine?
The IUPAC name of 2-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrolo[3,2-c]pyridin-4-amine (CID 155556928) is 2-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrolo[3,2-c]pyridin-4-amine.
What is the SMILES notation for 2-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrolo[3,2-c]pyridin-4-amine?
The canonical SMILES for 2-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrolo[3,2-c]pyridin-4-amine is Clc1cccc(-c2cc3c(Nc4ccc5c(c4)OCCO5)nccc3[nH]2)c1.
What is the InChIKey of 2-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrolo[3,2-c]pyridin-4-amine?
The InChIKey is PKHXKINTEUQEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O2/c22-14-3-1-2-13(10-14)18-12-16-17(25-18)6-7-23-21(16)24-15-4-5-19-20(11-15)27-9-8-26-19/h1-7,10-12,25H,8-9H2,(H,23,24).
What are the key properties of 2-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrolo[3,2-c]pyridin-4-amine?
2-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrolo[3,2-c]pyridin-4-amine has a molecular weight of 377.83 g/mol, XLogP of 5.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrolo[3,2-c]pyridin-4-amine is sourced from PubChem (CID 155556928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).