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

C35H36Cl2N2O5S — CID 155287855

IUPACN-[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
SMILESCC(=O)NC1CC2(C1)CC(C(=O)N1CC[C@@]3(S(=O)(=O)c4ccccc4)c4ccc(OCc5c(Cl)cccc5Cl)cc4CC[C@@H]13)C2
InChIInChI=1S/C35H36Cl2N2O5S/c1-22(40)38-25-19-34(20-25)17-24(18-34)33(41)39-15-14-35(45(42,43)27-6-3-2-4-7-27)29-12-11-26(16-23(29)10-13-32(35)39)44-21-28-30(36)8-5-9-31(28)37/h2-9,11-12,16,24-25,32H,10,13-15,17-21H2,1H3,(H,38,40)/t24?,25?,32-,34?,35-/m1/s1
InChIKeyHJIBOZMYYDKVCO-YSCAJCRYSA-N
MW667.66 g/mol
LogP6.48
Rot. Bonds7

About 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

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 (PubChem CID 155287855) has the molecular formula C35H36Cl2N2O5S and a molecular weight of 667.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID155287855
Molecular FormulaC35H36Cl2N2O5S
Molecular Weight667.66 g/mol
Exact Mass666.17
IUPAC NameN-[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
SMILESCC(=O)NC1CC2(C1)CC(C(=O)N1CC[C@@]3(S(=O)(=O)c4ccccc4)c4ccc(OCc5c(Cl)cccc5Cl)cc4CC[C@@H]13)C2
InChIInChI=1S/C35H36Cl2N2O5S/c1-22(40)38-25-19-34(20-25)17-24(18-34)33(41)39-15-14-35(45(42,43)27-6-3-2-4-7-27)29-12-11-26(16-23(29)10-13-32(35)39)44-21-28-30(36)8-5-9-31(28)37/h2-9,11-12,16,24-25,32H,10,13-15,17-21H2,1H3,(H,38,40)/t24?,25?,32-,34?,35-/m1/s1
InChIKeyHJIBOZMYYDKVCO-YSCAJCRYSA-N
XLogP6.48
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.66
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
[(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
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
[(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
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)NC1CC2(C1)CC(C(=O)N1CC[C@@]3(S(=O)(=O)c4ccccc4)c4ccc(OCc5c(Cl)cccc5Cl)cc4CC[C@@H]13)C2.
What is the InChIKey of 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?
The InChIKey is HJIBOZMYYDKVCO-YSCAJCRYSA-N. The full InChI is InChI=1S/C35H36Cl2N2O5S/c1-22(40)38-25-19-34(20-25)17-24(18-34)33(41)39-15-14-35(45(42,43)27-6-3-2-4-7-27)29-12-11-26(16-23(29)10-13-32(35)39)44-21-28-30(36)8-5-9-31(28)37/h2-9,11-12,16,24-25,32H,10,13-15,17-21H2,1H3,(H,38,40)/t24?,25?,32-,34?,35-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 667.66 g/mol, XLogP of 6.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155287855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).