(2S,3aS,7aS)-2-dimethoxyphosphoryl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole

C10H20NO3P — CID 53473105

IUPAC(2S,3aS,7aS)-2-dimethoxyphosphoryl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole
SMILESCOP(=O)(OC)[C@H]1C[C@@H]2CCCC[C@@H]2N1
InChIInChI=1S/C10H20NO3P/c1-13-15(12,14-2)10-7-8-5-3-4-6-9(8)11-10/h8-11H,3-7H2,1-2H3/t8-,9-,10-/m0/s1
InChIKeyQZJOZHGWAZWQCO-GUBZILKMSA-N
MW233.25 g/mol
LogP2.35
Rot. Bonds3

About (2S,3aS,7aS)-2-dimethoxyphosphoryl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole

(2S,3aS,7aS)-2-dimethoxyphosphoryl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole (PubChem CID 53473105) has the molecular formula C10H20NO3P and a molecular weight of 233.25 g/mol. Its IUPAC name is (2S,3aS,7aS)-2-dimethoxyphosphoryl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole.

Molecular Properties

Compound Name(2S,3aS,7aS)-2-dimethoxyphosphoryl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole
PubChem CID53473105
Molecular FormulaC10H20NO3P
Molecular Weight233.25 g/mol
Exact Mass233.12
IUPAC Name(2S,3aS,7aS)-2-dimethoxyphosphoryl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole
SMILESCOP(=O)(OC)[C@H]1C[C@@H]2CCCC[C@@H]2N1
InChIInChI=1S/C10H20NO3P/c1-13-15(12,14-2)10-7-8-5-3-4-6-9(8)11-10/h8-11H,3-7H2,1-2H3/t8-,9-,10-/m0/s1
InChIKeyQZJOZHGWAZWQCO-GUBZILKMSA-N
XLogP2.35
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.25
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3,21-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosane
CID 59063341
methyl (2R,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
CID 89197432
(2R)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole
CID 58997733
2-azatricyclo[7.3.0.03,7]dodecane
CID 14195049
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)prop-2-yn-1-one
CID 116549262
methyl 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate
CID 161432755
2-[2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl(2-methoxyethyl)amino]acetic acid
CID 79270937
N-(2-methoxyethyl)-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119280509
N-(2-methoxyethyl)-N-(3-methoxypropyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 60980755
N-(3-methoxypropyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119262546
N-ethyl-N-(2-methoxyethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 54949278
3-diethoxyphosphoryl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline
CID 132581637

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aS)-2-dimethoxyphosphoryl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole?
The IUPAC name of (2S,3aS,7aS)-2-dimethoxyphosphoryl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole (CID 53473105) is (2S,3aS,7aS)-2-dimethoxyphosphoryl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole.
What is the SMILES notation for (2S,3aS,7aS)-2-dimethoxyphosphoryl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole?
The canonical SMILES for (2S,3aS,7aS)-2-dimethoxyphosphoryl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole is COP(=O)(OC)[C@H]1C[C@@H]2CCCC[C@@H]2N1.
What is the InChIKey of (2S,3aS,7aS)-2-dimethoxyphosphoryl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole?
The InChIKey is QZJOZHGWAZWQCO-GUBZILKMSA-N. The full InChI is InChI=1S/C10H20NO3P/c1-13-15(12,14-2)10-7-8-5-3-4-6-9(8)11-10/h8-11H,3-7H2,1-2H3/t8-,9-,10-/m0/s1.
What are the key properties of (2S,3aS,7aS)-2-dimethoxyphosphoryl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole?
(2S,3aS,7aS)-2-dimethoxyphosphoryl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole has a molecular weight of 233.25 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aS)-2-dimethoxyphosphoryl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole is sourced from PubChem (CID 53473105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).