(4aS,7aS)-6-[(6-chloro-1H-indol-3-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

C16H20ClN3 — CID 102678744

IUPAC(4aS,7aS)-6-[(6-chloro-1H-indol-3-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESClc1ccc2c(CN3C[C@@H]4CCCN[C@@H]4C3)c[nH]c2c1
InChIInChI=1S/C16H20ClN3/c17-13-3-4-14-12(7-19-15(14)6-13)9-20-8-11-2-1-5-18-16(11)10-20/h3-4,6-7,11,16,18-19H,1-2,5,8-10H2/t11-,16+/m0/s1
InChIKeyAHIUWFUQHXCRPK-MEDUHNTESA-N
MW289.81 g/mol
LogP3.01
Rot. Bonds2

About (4aS,7aS)-6-[(6-chloro-1H-indol-3-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

(4aS,7aS)-6-[(6-chloro-1H-indol-3-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 102678744) has the molecular formula C16H20ClN3 and a molecular weight of 289.81 g/mol. Its IUPAC name is (4aS,7aS)-6-[(6-chloro-1H-indol-3-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name(4aS,7aS)-6-[(6-chloro-1H-indol-3-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID102678744
Molecular FormulaC16H20ClN3
Molecular Weight289.81 g/mol
Exact Mass289.13
IUPAC Name(4aS,7aS)-6-[(6-chloro-1H-indol-3-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESClc1ccc2c(CN3C[C@@H]4CCCN[C@@H]4C3)c[nH]c2c1
InChIInChI=1S/C16H20ClN3/c17-13-3-4-14-12(7-19-15(14)6-13)9-20-8-11-2-1-5-18-16(11)10-20/h3-4,6-7,11,16,18-19H,1-2,5,8-10H2/t11-,16+/m0/s1
InChIKeyAHIUWFUQHXCRPK-MEDUHNTESA-N
XLogP3.01
TPSA31.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.81
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (4aS,7aS)-6-[(6-chloro-1H-indol-3-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine with MolForge

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Related Compounds

(4aS,7aS)-6-[(4-chloro-2-methylphenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 113467503
2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-4,6-dichlorophenol
CID 103887070
(4aS,7aS)-6-[(2,4,5-trifluorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 103887159
1-[(2-bromo-5-chlorophenyl)methyl]-3-pyrrolidin-2-ylpiperidine
CID 66156264
3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-4-fluorobenzonitrile
CID 102682837
6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 11356376
(4aS,7aS)-6-[(3-chloro-2-fluorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 103887157
2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)-4-methylphenol
CID 102678436
(4aS,7aS)-6-[(2,6-dichlorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 113346114
6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;dihydrochloride
CID 44890942
(4aS,7aS)-6-(1H-pyrrol-3-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 103887091
6-[(4-methyl-3-pyridinyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678287

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-6-[(6-chloro-1H-indol-3-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of (4aS,7aS)-6-[(6-chloro-1H-indol-3-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 102678744) is (4aS,7aS)-6-[(6-chloro-1H-indol-3-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for (4aS,7aS)-6-[(6-chloro-1H-indol-3-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for (4aS,7aS)-6-[(6-chloro-1H-indol-3-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is Clc1ccc2c(CN3C[C@@H]4CCCN[C@@H]4C3)c[nH]c2c1.
What is the InChIKey of (4aS,7aS)-6-[(6-chloro-1H-indol-3-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is AHIUWFUQHXCRPK-MEDUHNTESA-N. The full InChI is InChI=1S/C16H20ClN3/c17-13-3-4-14-12(7-19-15(14)6-13)9-20-8-11-2-1-5-18-16(11)10-20/h3-4,6-7,11,16,18-19H,1-2,5,8-10H2/t11-,16+/m0/s1.
What are the key properties of (4aS,7aS)-6-[(6-chloro-1H-indol-3-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
(4aS,7aS)-6-[(6-chloro-1H-indol-3-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 289.81 g/mol, XLogP of 3.01, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-6-[(6-chloro-1H-indol-3-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 102678744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).