[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1,7a-dimethyl-2,3,4,5-tetrahydroindol-6-yl] dihydrogen phosphate

C18H26NO6P — CID 172548468

IUPAC[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1,7a-dimethyl-2,3,4,5-tetrahydroindol-6-yl] dihydrogen phosphate
SMILESCOc1ccc([C@@]23CCC(OP(=O)(O)O)=C[C@]2(C)N(C)CC3)cc1OC
InChIInChI=1S/C18H26NO6P/c1-17-12-14(25-26(20,21)22)7-8-18(17,9-10-19(17)2)13-5-6-15(23-3)16(11-13)24-4/h5-6,11-12H,7-10H2,1-4H3,(H2,20,21,22)/t17-,18-/m0/s1
InChIKeyIOGAHWRPJVUUDP-ROUUACIJSA-N
MW383.38 g/mol
LogP2.82
Rot. Bonds5

About [(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1,7a-dimethyl-2,3,4,5-tetrahydroindol-6-yl] dihydrogen phosphate

[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1,7a-dimethyl-2,3,4,5-tetrahydroindol-6-yl] dihydrogen phosphate (PubChem CID 172548468) has the molecular formula C18H26NO6P and a molecular weight of 383.38 g/mol. Its IUPAC name is [(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1,7a-dimethyl-2,3,4,5-tetrahydroindol-6-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1,7a-dimethyl-2,3,4,5-tetrahydroindol-6-yl] dihydrogen phosphate
PubChem CID172548468
Molecular FormulaC18H26NO6P
Molecular Weight383.38 g/mol
Exact Mass383.15
IUPAC Name[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1,7a-dimethyl-2,3,4,5-tetrahydroindol-6-yl] dihydrogen phosphate
SMILESCOc1ccc([C@@]23CCC(OP(=O)(O)O)=C[C@]2(C)N(C)CC3)cc1OC
InChIInChI=1S/C18H26NO6P/c1-17-12-14(25-26(20,21)22)7-8-18(17,9-10-19(17)2)13-5-6-15(23-3)16(11-13)24-4/h5-6,11-12H,7-10H2,1-4H3,(H2,20,21,22)/t17-,18-/m0/s1
InChIKeyIOGAHWRPJVUUDP-ROUUACIJSA-N
XLogP2.82
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl] dihydrogen phosphate;[[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl]oxy-hydroxyphosphoryl]oxymethyl 2-methylpropanoate
CID 175997312
3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-ol
CID 134314472
(7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one
CID 135081939
[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl] 2-methylprop-2-enoate
CID 168757511
3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one;hydrochloride
CID 22210568
4a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-quinolin-7-one
CID 102464596
[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl] 4-isocyanobenzoate
CID 176629648
(3aS,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole
CID 101424691
(3aR,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole
CID 10989483
3a-(3,4-dimethoxyphenyl)-1,4-dimethyl-2,3,4,5,7,7a-hexahydroindol-6-one
CID 171562815
(7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,7,7a-tetrahydroindol-6-one
CID 170423956
(3aR,4S,7aS)-3a-(3,4-dimethoxyphenyl)-1,4-dimethyl-2,3,4,5,7,7a-hexahydroindol-6-one
CID 171562778

Frequently Asked Questions

What is the IUPAC name of [(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1,7a-dimethyl-2,3,4,5-tetrahydroindol-6-yl] dihydrogen phosphate?
The IUPAC name of [(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1,7a-dimethyl-2,3,4,5-tetrahydroindol-6-yl] dihydrogen phosphate (CID 172548468) is [(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1,7a-dimethyl-2,3,4,5-tetrahydroindol-6-yl] dihydrogen phosphate.
What is the SMILES notation for [(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1,7a-dimethyl-2,3,4,5-tetrahydroindol-6-yl] dihydrogen phosphate?
The canonical SMILES for [(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1,7a-dimethyl-2,3,4,5-tetrahydroindol-6-yl] dihydrogen phosphate is COc1ccc([C@@]23CCC(OP(=O)(O)O)=C[C@]2(C)N(C)CC3)cc1OC.
What is the InChIKey of [(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1,7a-dimethyl-2,3,4,5-tetrahydroindol-6-yl] dihydrogen phosphate?
The InChIKey is IOGAHWRPJVUUDP-ROUUACIJSA-N. The full InChI is InChI=1S/C18H26NO6P/c1-17-12-14(25-26(20,21)22)7-8-18(17,9-10-19(17)2)13-5-6-15(23-3)16(11-13)24-4/h5-6,11-12H,7-10H2,1-4H3,(H2,20,21,22)/t17-,18-/m0/s1.
What are the key properties of [(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1,7a-dimethyl-2,3,4,5-tetrahydroindol-6-yl] dihydrogen phosphate?
[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1,7a-dimethyl-2,3,4,5-tetrahydroindol-6-yl] dihydrogen phosphate has a molecular weight of 383.38 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1,7a-dimethyl-2,3,4,5-tetrahydroindol-6-yl] dihydrogen phosphate is sourced from PubChem (CID 172548468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).