6-chloro-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1,3-benzodioxol-5-amine

C15H12ClN3O2 — CID 66414845

IUPAC6-chloro-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1,3-benzodioxol-5-amine
SMILESClc1cc2c(cc1NCc1c[nH]c3ncccc13)OCO2
InChIInChI=1S/C15H12ClN3O2/c16-11-4-13-14(21-8-20-13)5-12(11)18-6-9-7-19-15-10(9)2-1-3-17-15/h1-5,7,18H,6,8H2,(H,17,19)
InChIKeyAJBNRTIDBIUQBA-UHFFFAOYSA-N
MW301.73 g/mol
LogP3.56
Rot. Bonds3

About 6-chloro-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1,3-benzodioxol-5-amine

6-chloro-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1,3-benzodioxol-5-amine (PubChem CID 66414845) has the molecular formula C15H12ClN3O2 and a molecular weight of 301.73 g/mol. Its IUPAC name is 6-chloro-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1,3-benzodioxol-5-amine.

Molecular Properties

Compound Name6-chloro-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1,3-benzodioxol-5-amine
PubChem CID66414845
Molecular FormulaC15H12ClN3O2
Molecular Weight301.73 g/mol
Exact Mass301.06
IUPAC Name6-chloro-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1,3-benzodioxol-5-amine
SMILESClc1cc2c(cc1NCc1c[nH]c3ncccc13)OCO2
InChIInChI=1S/C15H12ClN3O2/c16-11-4-13-14(21-8-20-13)5-12(11)18-6-9-7-19-15-10(9)2-1-3-17-15/h1-5,7,18H,6,8H2,(H,17,19)
InChIKeyAJBNRTIDBIUQBA-UHFFFAOYSA-N
XLogP3.56
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 6-chloro-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1,3-benzodioxol-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1,3-benzodioxol-5-amine?
The IUPAC name of 6-chloro-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1,3-benzodioxol-5-amine (CID 66414845) is 6-chloro-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1,3-benzodioxol-5-amine.
What is the SMILES notation for 6-chloro-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1,3-benzodioxol-5-amine?
The canonical SMILES for 6-chloro-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1,3-benzodioxol-5-amine is Clc1cc2c(cc1NCc1c[nH]c3ncccc13)OCO2.
What is the InChIKey of 6-chloro-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1,3-benzodioxol-5-amine?
The InChIKey is AJBNRTIDBIUQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O2/c16-11-4-13-14(21-8-20-13)5-12(11)18-6-9-7-19-15-10(9)2-1-3-17-15/h1-5,7,18H,6,8H2,(H,17,19).
What are the key properties of 6-chloro-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1,3-benzodioxol-5-amine?
6-chloro-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1,3-benzodioxol-5-amine has a molecular weight of 301.73 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1,3-benzodioxol-5-amine is sourced from PubChem (CID 66414845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).