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

C15H13N3O2 — CID 66416394

IUPACN-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1,3-benzodioxol-5-amine
SMILESc1cnc2[nH]cc(CNc3ccc4c(c3)OCO4)c2c1
InChIInChI=1S/C15H13N3O2/c1-2-12-10(8-18-15(12)16-5-1)7-17-11-3-4-13-14(6-11)20-9-19-13/h1-6,8,17H,7,9H2,(H,16,18)
InChIKeyYGNPWQVOXBQPAH-UHFFFAOYSA-N
MW267.29 g/mol
LogP2.90
Rot. Bonds3

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

N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1,3-benzodioxol-5-amine (PubChem CID 66416394) has the molecular formula C15H13N3O2 and a molecular weight of 267.29 g/mol. Its IUPAC name is N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1,3-benzodioxol-5-amine
PubChem CID66416394
Molecular FormulaC15H13N3O2
Molecular Weight267.29 g/mol
Exact Mass267.10
IUPAC NameN-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1,3-benzodioxol-5-amine
SMILESc1cnc2[nH]cc(CNc3ccc4c(c3)OCO4)c2c1
InChIInChI=1S/C15H13N3O2/c1-2-12-10(8-18-15(12)16-5-1)7-17-11-3-4-13-14(6-11)20-9-19-13/h1-6,8,17H,7,9H2,(H,16,18)
InChIKeyYGNPWQVOXBQPAH-UHFFFAOYSA-N
XLogP2.90
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1,3-benzodioxol-5-amine
CID 66414845
N-(1,3-benzodioxol-5-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
CID 99621533
N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrimidin-5-amine
CID 107587617
3,5-dichloro-4-fluoro-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline
CID 107572383
N-(1-benzofuran-3-ylmethyl)-1,3-benzodioxol-5-amine
CID 80700752
3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine
CID 12037446
2,6-dichloro-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline
CID 66416280
2,6-difluoro-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline
CID 66414248
2,5-dichloro-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline
CID 66415020
2,5-dimethoxy-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline
CID 66414633
N-(5-methyl-2,3-dihydro-1-benzofuran-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide
CID 146090278
4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)benzonitrile
CID 66415469

Frequently Asked Questions

What is the IUPAC name of N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1,3-benzodioxol-5-amine?
The IUPAC name of N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1,3-benzodioxol-5-amine (CID 66416394) is N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1,3-benzodioxol-5-amine?
The canonical SMILES for N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1,3-benzodioxol-5-amine is c1cnc2[nH]cc(CNc3ccc4c(c3)OCO4)c2c1.
What is the InChIKey of N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1,3-benzodioxol-5-amine?
The InChIKey is YGNPWQVOXBQPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2/c1-2-12-10(8-18-15(12)16-5-1)7-17-11-3-4-13-14(6-11)20-9-19-13/h1-6,8,17H,7,9H2,(H,16,18).
What are the key properties of N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1,3-benzodioxol-5-amine?
N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1,3-benzodioxol-5-amine has a molecular weight of 267.29 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1,3-benzodioxol-5-amine is sourced from PubChem (CID 66416394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).