(3R,3aS,7aS)-3-(1,3-benzodioxol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-1-ium chloride

C15H20ClNO2 — CID 10636570

IUPAC(3R,3aS,7aS)-3-(1,3-benzodioxol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-1-ium chloride
SMILES[Cl-].c1cc2c(cc1[C@@H]1C[NH2+][C@H]3CCCC[C@H]31)OCO2
InChIInChI=1S/C15H19NO2.ClH/c1-2-4-13-11(3-1)12(8-16-13)10-5-6-14-15(7-10)18-9-17-14;/h5-7,11-13,16H,1-4,8-9H2;1H/t11-,12-,13-;/m0./s1
InChIKeyXQCHSBPWVHRQAC-QKWXXBCPSA-N
MW281.78 g/mol
LogP-1.36
Rot. Bonds1

About (3R,3aS,7aS)-3-(1,3-benzodioxol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-1-ium chloride

(3R,3aS,7aS)-3-(1,3-benzodioxol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-1-ium chloride (PubChem CID 10636570) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is (3R,3aS,7aS)-3-(1,3-benzodioxol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-1-ium chloride.

Molecular Properties

Compound Name(3R,3aS,7aS)-3-(1,3-benzodioxol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-1-ium chloride
PubChem CID10636570
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Name(3R,3aS,7aS)-3-(1,3-benzodioxol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-1-ium chloride
SMILES[Cl-].c1cc2c(cc1[C@@H]1C[NH2+][C@H]3CCCC[C@H]31)OCO2
InChIInChI=1S/C15H19NO2.ClH/c1-2-4-13-11(3-1)12(8-16-13)10-5-6-14-15(7-10)18-9-17-14;/h5-7,11-13,16H,1-4,8-9H2;1H/t11-,12-,13-;/m0./s1
InChIKeyXQCHSBPWVHRQAC-QKWXXBCPSA-N
XLogP-1.36
TPSA35.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 5-1.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3R,3aS,7aS)-3-(1,3-benzodioxol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-1-ium chloride with MolForge

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Related Compounds

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CID 51704096
[2-(1,3-benzodioxol-5-yl)cyclopropyl]methanamine
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CID 101066122
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3-(1,3-benzodioxol-5-yl)piperidine
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(1R,3aR,4S,6aS)-1,4-bis(1,3-benzodioxol-5-yl)-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-3,6-dione
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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,7aS)-3-(1,3-benzodioxol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-1-ium chloride?
The IUPAC name of (3R,3aS,7aS)-3-(1,3-benzodioxol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-1-ium chloride (CID 10636570) is (3R,3aS,7aS)-3-(1,3-benzodioxol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-1-ium chloride.
What is the SMILES notation for (3R,3aS,7aS)-3-(1,3-benzodioxol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-1-ium chloride?
The canonical SMILES for (3R,3aS,7aS)-3-(1,3-benzodioxol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-1-ium chloride is [Cl-].c1cc2c(cc1[C@@H]1C[NH2+][C@H]3CCCC[C@H]31)OCO2.
What is the InChIKey of (3R,3aS,7aS)-3-(1,3-benzodioxol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-1-ium chloride?
The InChIKey is XQCHSBPWVHRQAC-QKWXXBCPSA-N. The full InChI is InChI=1S/C15H19NO2.ClH/c1-2-4-13-11(3-1)12(8-16-13)10-5-6-14-15(7-10)18-9-17-14;/h5-7,11-13,16H,1-4,8-9H2;1H/t11-,12-,13-;/m0./s1.
What are the key properties of (3R,3aS,7aS)-3-(1,3-benzodioxol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-1-ium chloride?
(3R,3aS,7aS)-3-(1,3-benzodioxol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-1-ium chloride has a molecular weight of 281.78 g/mol, XLogP of -1.36, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,7aS)-3-(1,3-benzodioxol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-1-ium chloride is sourced from PubChem (CID 10636570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).