1-butyl-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolo[3,2-c]pyridin-4-amine

C19H20ClN3O2 — CID 146288668

IUPAC1-butyl-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolo[3,2-c]pyridin-4-amine
SMILESCCCCn1ccc2c(Nc3c(Cl)ccc4c3OCCO4)nccc21
InChIInChI=1S/C19H20ClN3O2/c1-2-3-9-23-10-7-13-15(23)6-8-21-19(13)22-17-14(20)4-5-16-18(17)25-12-11-24-16/h4-8,10H,2-3,9,11-12H2,1H3,(H,21,22)
InChIKeyUGDFZUMOTPPZSS-UHFFFAOYSA-N
MW357.84 g/mol
LogP5.00
Rot. Bonds5

About 1-butyl-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolo[3,2-c]pyridin-4-amine

1-butyl-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolo[3,2-c]pyridin-4-amine (PubChem CID 146288668) has the molecular formula C19H20ClN3O2 and a molecular weight of 357.84 g/mol. Its IUPAC name is 1-butyl-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolo[3,2-c]pyridin-4-amine.

Molecular Properties

Compound Name1-butyl-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolo[3,2-c]pyridin-4-amine
PubChem CID146288668
Molecular FormulaC19H20ClN3O2
Molecular Weight357.84 g/mol
Exact Mass357.12
IUPAC Name1-butyl-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolo[3,2-c]pyridin-4-amine
SMILESCCCCn1ccc2c(Nc3c(Cl)ccc4c3OCCO4)nccc21
InChIInChI=1S/C19H20ClN3O2/c1-2-3-9-23-10-7-13-15(23)6-8-21-19(13)22-17-14(20)4-5-16-18(17)25-12-11-24-16/h4-8,10H,2-3,9,11-12H2,1H3,(H,21,22)
InChIKeyUGDFZUMOTPPZSS-UHFFFAOYSA-N
XLogP5.00
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.84
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolo[3,2-c]pyridin-4-amine?
The IUPAC name of 1-butyl-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolo[3,2-c]pyridin-4-amine (CID 146288668) is 1-butyl-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolo[3,2-c]pyridin-4-amine.
What is the SMILES notation for 1-butyl-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolo[3,2-c]pyridin-4-amine?
The canonical SMILES for 1-butyl-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolo[3,2-c]pyridin-4-amine is CCCCn1ccc2c(Nc3c(Cl)ccc4c3OCCO4)nccc21.
What is the InChIKey of 1-butyl-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolo[3,2-c]pyridin-4-amine?
The InChIKey is UGDFZUMOTPPZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O2/c1-2-3-9-23-10-7-13-15(23)6-8-21-19(13)22-17-14(20)4-5-16-18(17)25-12-11-24-16/h4-8,10H,2-3,9,11-12H2,1H3,(H,21,22).
What are the key properties of 1-butyl-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolo[3,2-c]pyridin-4-amine?
1-butyl-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolo[3,2-c]pyridin-4-amine has a molecular weight of 357.84 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolo[3,2-c]pyridin-4-amine is sourced from PubChem (CID 146288668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).