(3aS,9bR)-6-methoxy-7-methyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole;(3aR,9bS)-6-methoxy-7-methyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole;ethyl 2-(5-methoxy-6-methyl-2-oxo-3,4-dihydro-1H-naphthalen-1-yl)acetate;vanadium

C44H58N2O6V — CID 162167921

IUPAC(3aS,9bR)-6-methoxy-7-methyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole;(3aR,9bS)-6-methoxy-7-methyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole;ethyl 2-(5-methoxy-6-methyl-2-oxo-3,4-dihydro-1H-naphthalen-1-yl)acetate;vanadium
SMILESCCOC(=O)CC1C(=O)CCc2c1ccc(C)c2OC.COc1c(C)ccc2c1CC[C@@H]1NCC[C@H]21.COc1c(C)ccc2c1CC[C@H]1NCC[C@@H]21.[V]
InChIInChI=1S/C16H20O4.2C14H19NO.V/c1-4-20-15(18)9-13-11-6-5-10(2)16(19-3)12(11)7-8-14(13)17;2*1-9-3-4-10-11-7-8-15-13(11)6-5-12(10)14(9)16-2;/h5-6,13H,4,7-9H2,1-3H3;2*3-4,11,13,15H,5-8H2,1-2H3;/t;2*11-,13+;/m.10./s1
InChIKeyZNJSCKLYYMMAII-SCVGNVPKSA-N
MW761.90 g/mol
LogP7.34
Rot. Bonds6

About (3aS,9bR)-6-methoxy-7-methyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole;(3aR,9bS)-6-methoxy-7-methyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole;ethyl 2-(5-methoxy-6-methyl-2-oxo-3,4-dihydro-1H-naphthalen-1-yl)acetate;vanadium

(3aS,9bR)-6-methoxy-7-methyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole;(3aR,9bS)-6-methoxy-7-methyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole;ethyl 2-(5-methoxy-6-methyl-2-oxo-3,4-dihydro-1H-naphthalen-1-yl)acetate;vanadium (PubChem CID 162167921) has the molecular formula C44H58N2O6V and a molecular weight of 761.90 g/mol. Its IUPAC name is (3aS,9bR)-6-methoxy-7-methyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole;(3aR,9bS)-6-methoxy-7-methyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole;ethyl 2-(5-methoxy-6-methyl-2-oxo-3,4-dihydro-1H-naphthalen-1-yl)acetate;vanadium.

Molecular Properties

Compound Name(3aS,9bR)-6-methoxy-7-methyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole;(3aR,9bS)-6-methoxy-7-methyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole;ethyl 2-(5-methoxy-6-methyl-2-oxo-3,4-dihydro-1H-naphthalen-1-yl)acetate;vanadium
PubChem CID162167921
Molecular FormulaC44H58N2O6V
Molecular Weight761.90 g/mol
Exact Mass761.37
IUPAC Name(3aS,9bR)-6-methoxy-7-methyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole;(3aR,9bS)-6-methoxy-7-methyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole;ethyl 2-(5-methoxy-6-methyl-2-oxo-3,4-dihydro-1H-naphthalen-1-yl)acetate;vanadium
SMILESCCOC(=O)CC1C(=O)CCc2c1ccc(C)c2OC.COc1c(C)ccc2c1CC[C@@H]1NCC[C@H]21.COc1c(C)ccc2c1CC[C@H]1NCC[C@@H]21.[V]
InChIInChI=1S/C16H20O4.2C14H19NO.V/c1-4-20-15(18)9-13-11-6-5-10(2)16(19-3)12(11)7-8-14(13)17;2*1-9-3-4-10-11-7-8-15-13(11)6-5-12(10)14(9)16-2;/h5-6,13H,4,7-9H2,1-3H3;2*3-4,11,13,15H,5-8H2,1-2H3;/t;2*11-,13+;/m.10./s1
InChIKeyZNJSCKLYYMMAII-SCVGNVPKSA-N
XLogP7.34
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.90
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3aS,9bR)-6-methoxy-7-methyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole;(3aR,9bS)-6-methoxy-7-methyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole;ethyl 2-(5-methoxy-6-methyl-2-oxo-3,4-dihydro-1H-naphthalen-1-yl)acetate;vanadium with MolForge

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Related Compounds

(3aR,9bR)-3-ethyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-6,7-diol;(3aR,9bR)-6-methoxy-7-methyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole;hydrobromide;hydrochloride
CID 158534450
(4aS,10bR)-7-methoxy-8-methyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline;(4aS,10bR)-4-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol;hydrobromide;hydrochloride
CID 161396655
ethyl 2-(4-chloro-2,3-dihydro-1H-inden-1-yl)acetate
CID 23549532
ethyl 2-(5-iodo-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate
CID 86711321
ethyl 2-(7-carbamoyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)acetate
CID 67811989
ethyl 2-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)acetate
CID 132542519
ethyl 2-(5-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)acetate
CID 86641632
methyl 5,6-dimethoxy-2-oxo-3,4-dihydro-1H-naphthalene-1-carboxylate
CID 11311593
methyl (1R)-5,6-dimethoxy-2-oxo-3,4-dihydro-1H-naphthalene-1-carboxylate
CID 124559713
ethyl 2-(1,2-dihydroxy-5-methoxy-6-methyl-3,4-dihydro-2H-naphthalen-1-yl)acetate;ethyl 2-(5-methoxy-6-methyl-3,4-dihydronaphthalen-1-yl)acetate
CID 162105385
ethyl 2-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]sulfanyl]acetate
CID 125464098
ethyl 2-[4-bromo-5-(methylamino)-2,3-dihydro-1H-inden-1-yl]acetate
CID 68856826

Frequently Asked Questions

What is the IUPAC name of (3aS,9bR)-6-methoxy-7-methyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole;(3aR,9bS)-6-methoxy-7-methyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole;ethyl 2-(5-methoxy-6-methyl-2-oxo-3,4-dihydro-1H-naphthalen-1-yl)acetate;vanadium?
The IUPAC name of (3aS,9bR)-6-methoxy-7-methyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole;(3aR,9bS)-6-methoxy-7-methyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole;ethyl 2-(5-methoxy-6-methyl-2-oxo-3,4-dihydro-1H-naphthalen-1-yl)acetate;vanadium (CID 162167921) is (3aS,9bR)-6-methoxy-7-methyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole;(3aR,9bS)-6-methoxy-7-methyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole;ethyl 2-(5-methoxy-6-methyl-2-oxo-3,4-dihydro-1H-naphthalen-1-yl)acetate;vanadium.
What is the SMILES notation for (3aS,9bR)-6-methoxy-7-methyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole;(3aR,9bS)-6-methoxy-7-methyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole;ethyl 2-(5-methoxy-6-methyl-2-oxo-3,4-dihydro-1H-naphthalen-1-yl)acetate;vanadium?
The canonical SMILES for (3aS,9bR)-6-methoxy-7-methyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole;(3aR,9bS)-6-methoxy-7-methyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole;ethyl 2-(5-methoxy-6-methyl-2-oxo-3,4-dihydro-1H-naphthalen-1-yl)acetate;vanadium is CCOC(=O)CC1C(=O)CCc2c1ccc(C)c2OC.COc1c(C)ccc2c1CC[C@@H]1NCC[C@H]21.COc1c(C)ccc2c1CC[C@H]1NCC[C@@H]21.[V].
What is the InChIKey of (3aS,9bR)-6-methoxy-7-methyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole;(3aR,9bS)-6-methoxy-7-methyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole;ethyl 2-(5-methoxy-6-methyl-2-oxo-3,4-dihydro-1H-naphthalen-1-yl)acetate;vanadium?
The InChIKey is ZNJSCKLYYMMAII-SCVGNVPKSA-N. The full InChI is InChI=1S/C16H20O4.2C14H19NO.V/c1-4-20-15(18)9-13-11-6-5-10(2)16(19-3)12(11)7-8-14(13)17;2*1-9-3-4-10-11-7-8-15-13(11)6-5-12(10)14(9)16-2;/h5-6,13H,4,7-9H2,1-3H3;2*3-4,11,13,15H,5-8H2,1-2H3;/t;2*11-,13+;/m.10./s1.
What are the key properties of (3aS,9bR)-6-methoxy-7-methyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole;(3aR,9bS)-6-methoxy-7-methyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole;ethyl 2-(5-methoxy-6-methyl-2-oxo-3,4-dihydro-1H-naphthalen-1-yl)acetate;vanadium?
(3aS,9bR)-6-methoxy-7-methyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole;(3aR,9bS)-6-methoxy-7-methyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole;ethyl 2-(5-methoxy-6-methyl-2-oxo-3,4-dihydro-1H-naphthalen-1-yl)acetate;vanadium has a molecular weight of 761.90 g/mol, XLogP of 7.34, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9bR)-6-methoxy-7-methyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole;(3aR,9bS)-6-methoxy-7-methyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole;ethyl 2-(5-methoxy-6-methyl-2-oxo-3,4-dihydro-1H-naphthalen-1-yl)acetate;vanadium is sourced from PubChem (CID 162167921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).