carbon dioxide;7-[(2,6-dichlorophenyl)methoxy]-9b-phenylsulfanyl-3-[1-(2-prop-1-en-2-yl-2-azaspiro[3.3]heptan-6-yl)ethenyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole

C37H38Cl2N2O3S — CID 155721998

IUPACcarbon dioxide;7-[(2,6-dichlorophenyl)methoxy]-9b-phenylsulfanyl-3-[1-(2-prop-1-en-2-yl-2-azaspiro[3.3]heptan-6-yl)ethenyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole
SMILESC=C(C)N1CC2(CC(C(=C)N3CCC4(Sc5ccccc5)c5ccc(OCc6c(Cl)cccc6Cl)cc5CCC34)C2)C1.O=C=O
InChIInChI=1S/C36H38Cl2N2OS.CO2/c1-24(2)39-22-35(23-39)19-27(20-35)25(3)40-17-16-36(42-29-8-5-4-6-9-29)31-14-13-28(18-26(31)12-15-34(36)40)41-21-30-32(37)10-7-11-33(30)38;2-1-3/h4-11,13-14,18,27,34H,1,3,12,15-17,19-23H2,2H3;
InChIKeyNUERXUXIUIKYDN-UHFFFAOYSA-N
MW661.70 g/mol
LogP8.76
Rot. Bonds8

About carbon dioxide;7-[(2,6-dichlorophenyl)methoxy]-9b-phenylsulfanyl-3-[1-(2-prop-1-en-2-yl-2-azaspiro[3.3]heptan-6-yl)ethenyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole

carbon dioxide;7-[(2,6-dichlorophenyl)methoxy]-9b-phenylsulfanyl-3-[1-(2-prop-1-en-2-yl-2-azaspiro[3.3]heptan-6-yl)ethenyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole (PubChem CID 155721998) has the molecular formula C37H38Cl2N2O3S and a molecular weight of 661.70 g/mol. Its IUPAC name is carbon dioxide;7-[(2,6-dichlorophenyl)methoxy]-9b-phenylsulfanyl-3-[1-(2-prop-1-en-2-yl-2-azaspiro[3.3]heptan-6-yl)ethenyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole.

Molecular Properties

Compound Namecarbon dioxide;7-[(2,6-dichlorophenyl)methoxy]-9b-phenylsulfanyl-3-[1-(2-prop-1-en-2-yl-2-azaspiro[3.3]heptan-6-yl)ethenyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole
PubChem CID155721998
Molecular FormulaC37H38Cl2N2O3S
Molecular Weight661.70 g/mol
Exact Mass660.20
IUPAC Namecarbon dioxide;7-[(2,6-dichlorophenyl)methoxy]-9b-phenylsulfanyl-3-[1-(2-prop-1-en-2-yl-2-azaspiro[3.3]heptan-6-yl)ethenyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole
SMILESC=C(C)N1CC2(CC(C(=C)N3CCC4(Sc5ccccc5)c5ccc(OCc6c(Cl)cccc6Cl)cc5CCC34)C2)C1.O=C=O
InChIInChI=1S/C36H38Cl2N2OS.CO2/c1-24(2)39-22-35(23-39)19-27(20-35)25(3)40-17-16-36(42-29-8-5-4-6-9-29)31-14-13-28(18-26(31)12-15-34(36)40)41-21-30-32(37)10-7-11-33(30)38;2-1-3/h4-11,13-14,18,27,34H,1,3,12,15-17,19-23H2,2H3;
InChIKeyNUERXUXIUIKYDN-UHFFFAOYSA-N
XLogP8.76
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.70
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze carbon dioxide;7-[(2,6-dichlorophenyl)methoxy]-9b-phenylsulfanyl-3-[1-(2-prop-1-en-2-yl-2-azaspiro[3.3]heptan-6-yl)ethenyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole with MolForge

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Related Compounds

1-[6-[(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2,6-dichlorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-2-azaspiro[3.3]heptan-2-yl]ethanone
CID 155287515
N-[6-[(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2,6-dichlorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]spiro[3.3]heptan-2-yl]acetamide
CID 155287855
[(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2,6-dichlorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1-methylpiperidin-4-yl)methanone
CID 155308482
[(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2,6-dichlorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-methylsulfonylpiperidin-1-yl)methanone
CID 169054136
4-[(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2,6-dichlorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]piperidine-1-carboxamide
CID 169054091
CID 155721964
CID 155721964
(5S)-5-[(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2-chloro-6-fluorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]pyrrolidin-2-one
CID 155307950
1-[5-[(2,6-dichlorophenyl)methoxy]-3,3-dimethyl-1,2-dihydroinden-1-yl]piperidine-4-carboxylic acid
CID 168922303
[(3aR,9bR)-7-[(2,6-dichlorophenyl)methoxy]-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothiolan-3-yl)methanone
CID 155307790
1-[(3aR,9bR)-7-[(2,6-dichlorophenyl)methoxy]-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone
CID 169054119
1-[[5-[(2,6-dichlorophenyl)methoxy]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid
CID 139461870
1-[[[6-[(2-chloro-6-ethylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclopropane-1-carboxylic acid
CID 129243660

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;7-[(2,6-dichlorophenyl)methoxy]-9b-phenylsulfanyl-3-[1-(2-prop-1-en-2-yl-2-azaspiro[3.3]heptan-6-yl)ethenyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole?
The IUPAC name of carbon dioxide;7-[(2,6-dichlorophenyl)methoxy]-9b-phenylsulfanyl-3-[1-(2-prop-1-en-2-yl-2-azaspiro[3.3]heptan-6-yl)ethenyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole (CID 155721998) is carbon dioxide;7-[(2,6-dichlorophenyl)methoxy]-9b-phenylsulfanyl-3-[1-(2-prop-1-en-2-yl-2-azaspiro[3.3]heptan-6-yl)ethenyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole.
What is the SMILES notation for carbon dioxide;7-[(2,6-dichlorophenyl)methoxy]-9b-phenylsulfanyl-3-[1-(2-prop-1-en-2-yl-2-azaspiro[3.3]heptan-6-yl)ethenyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole?
The canonical SMILES for carbon dioxide;7-[(2,6-dichlorophenyl)methoxy]-9b-phenylsulfanyl-3-[1-(2-prop-1-en-2-yl-2-azaspiro[3.3]heptan-6-yl)ethenyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole is C=C(C)N1CC2(CC(C(=C)N3CCC4(Sc5ccccc5)c5ccc(OCc6c(Cl)cccc6Cl)cc5CCC34)C2)C1.O=C=O.
What is the InChIKey of carbon dioxide;7-[(2,6-dichlorophenyl)methoxy]-9b-phenylsulfanyl-3-[1-(2-prop-1-en-2-yl-2-azaspiro[3.3]heptan-6-yl)ethenyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole?
The InChIKey is NUERXUXIUIKYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38Cl2N2OS.CO2/c1-24(2)39-22-35(23-39)19-27(20-35)25(3)40-17-16-36(42-29-8-5-4-6-9-29)31-14-13-28(18-26(31)12-15-34(36)40)41-21-30-32(37)10-7-11-33(30)38;2-1-3/h4-11,13-14,18,27,34H,1,3,12,15-17,19-23H2,2H3;.
What are the key properties of carbon dioxide;7-[(2,6-dichlorophenyl)methoxy]-9b-phenylsulfanyl-3-[1-(2-prop-1-en-2-yl-2-azaspiro[3.3]heptan-6-yl)ethenyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole?
carbon dioxide;7-[(2,6-dichlorophenyl)methoxy]-9b-phenylsulfanyl-3-[1-(2-prop-1-en-2-yl-2-azaspiro[3.3]heptan-6-yl)ethenyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole has a molecular weight of 661.70 g/mol, XLogP of 8.76, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;7-[(2,6-dichlorophenyl)methoxy]-9b-phenylsulfanyl-3-[1-(2-prop-1-en-2-yl-2-azaspiro[3.3]heptan-6-yl)ethenyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole is sourced from PubChem (CID 155721998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).