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

C34H34Cl2N2O5S — CID 155287515

IUPAC1-[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
SMILESCC(=O)N1CC2(CC(C(=O)N3CC[C@@]4(S(=O)(=O)c5ccccc5)c5ccc(OCc6c(Cl)cccc6Cl)cc5CC[C@@H]34)C2)C1
InChIInChI=1S/C34H34Cl2N2O5S/c1-22(39)37-20-33(21-37)17-24(18-33)32(40)38-15-14-34(44(41,42)26-6-3-2-4-7-26)28-12-11-25(16-23(28)10-13-31(34)38)43-19-27-29(35)8-5-9-30(27)36/h2-9,11-12,16,24,31H,10,13-15,17-21H2,1H3/t31-,34-/m1/s1
InChIKeyPCCLVROOFLCHFV-QIKUIUABSA-N
MW653.63 g/mol
LogP6.05
Rot. Bonds6

About 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

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 (PubChem CID 155287515) has the molecular formula C34H34Cl2N2O5S and a molecular weight of 653.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID155287515
Molecular FormulaC34H34Cl2N2O5S
Molecular Weight653.63 g/mol
Exact Mass652.16
IUPAC Name1-[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
SMILESCC(=O)N1CC2(CC(C(=O)N3CC[C@@]4(S(=O)(=O)c5ccccc5)c5ccc(OCc6c(Cl)cccc6Cl)cc5CC[C@@H]34)C2)C1
InChIInChI=1S/C34H34Cl2N2O5S/c1-22(39)37-20-33(21-37)17-24(18-33)32(40)38-15-14-34(44(41,42)26-6-3-2-4-7-26)28-12-11-25(16-23(28)10-13-31(34)38)43-19-27-29(35)8-5-9-30(27)36/h2-9,11-12,16,24,31H,10,13-15,17-21H2,1H3/t31-,34-/m1/s1
InChIKeyPCCLVROOFLCHFV-QIKUIUABSA-N
XLogP6.05
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.63
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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
[(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
(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
[(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
[(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2-methylphenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothian-4-yl)methanone
CID 155307829
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
[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1-methylpiperidin-4-yl)methanone
CID 155307793
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
6-[(3aR,9bR)-9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]spiro[3.3]heptane-2-carboxylic acid
CID 122678519
tert-butyl (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate
CID 155288123

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1CC2(CC(C(=O)N3CC[C@@]4(S(=O)(=O)c5ccccc5)c5ccc(OCc6c(Cl)cccc6Cl)cc5CC[C@@H]34)C2)C1.
What is the InChIKey of 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?
The InChIKey is PCCLVROOFLCHFV-QIKUIUABSA-N. The full InChI is InChI=1S/C34H34Cl2N2O5S/c1-22(39)37-20-33(21-37)17-24(18-33)32(40)38-15-14-34(44(41,42)26-6-3-2-4-7-26)28-12-11-25(16-23(28)10-13-31(34)38)43-19-27-29(35)8-5-9-30(27)36/h2-9,11-12,16,24,31H,10,13-15,17-21H2,1H3/t31-,34-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 653.63 g/mol, XLogP of 6.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155287515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).