N-[6-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]spiro[3.3]heptan-2-yl]methanesulfonamide

C31H35F5N2O3S — CID 122676373

IUPACN-[6-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]spiro[3.3]heptan-2-yl]methanesulfonamide
SMILESCC(F)(c1ccc2c(c1)CC[C@H]1N(C(=O)C3CC4(CC(NS(C)(=O)=O)C4)C3)CC[C@@]21Cc1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C31H35F5N2O3S/c1-28(33,31(34,35)36)22-6-9-25-20(13-22)5-10-26-30(25,14-19-3-7-23(32)8-4-19)11-12-38(26)27(39)21-15-29(16-21)17-24(18-29)37-42(2,40)41/h3-4,6-9,13,21,24,26,37H,5,10-12,14-18H2,1-2H3/t21?,24?,26-,28?,29?,30-/m1/s1
InChIKeyKZDLLJZWFQAGKC-IMNIOYCJSA-N
MW610.69 g/mol
LogP5.71
Rot. Bonds6

About N-[6-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]spiro[3.3]heptan-2-yl]methanesulfonamide

N-[6-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]spiro[3.3]heptan-2-yl]methanesulfonamide (PubChem CID 122676373) has the molecular formula C31H35F5N2O3S and a molecular weight of 610.69 g/mol. Its IUPAC name is N-[6-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]spiro[3.3]heptan-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[6-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]spiro[3.3]heptan-2-yl]methanesulfonamide
PubChem CID122676373
Molecular FormulaC31H35F5N2O3S
Molecular Weight610.69 g/mol
Exact Mass610.23
IUPAC NameN-[6-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]spiro[3.3]heptan-2-yl]methanesulfonamide
SMILESCC(F)(c1ccc2c(c1)CC[C@H]1N(C(=O)C3CC4(CC(NS(C)(=O)=O)C4)C3)CC[C@@]21Cc1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C31H35F5N2O3S/c1-28(33,31(34,35)36)22-6-9-25-20(13-22)5-10-26-30(25,14-19-3-7-23(32)8-4-19)11-12-38(26)27(39)21-15-29(16-21)17-24(18-29)37-42(2,40)41/h3-4,6-9,13,21,24,26,37H,5,10-12,14-18H2,1-2H3/t21?,24?,26-,28?,29?,30-/m1/s1
InChIKeyKZDLLJZWFQAGKC-IMNIOYCJSA-N
XLogP5.71
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.69
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[6-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]spiro[3.3]heptan-2-yl]methanesulfonamide with MolForge

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Related Compounds

[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 122676333
[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4,4-difluorocyclohexyl)methanone
CID 122676403
[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-[4-(2-hydroxypropan-2-yl)cyclohexyl]methanone
CID 122676206
[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothiolan-3-yl)methanone
CID 122676360
5-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]benzene-1,3-dicarboxylic acid
CID 122676313
2-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-oxoacetamide
CID 122676377
1-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-propan-2-ylsulfonylethanone
CID 122676409
[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-morpholin-4-ylmethanone
CID 122676748
(6S)-6-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1-methylpiperidin-2-one
CID 122676760
4-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid
CID 159926428
1-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-3,3,3-trifluoro-2-(hydroxymethyl)propan-1-one
CID 122676435
4-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-2,5-dichlorobenzoic acid
CID 122676318

Frequently Asked Questions

What is the IUPAC name of N-[6-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]spiro[3.3]heptan-2-yl]methanesulfonamide?
The IUPAC name of N-[6-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]spiro[3.3]heptan-2-yl]methanesulfonamide (CID 122676373) is N-[6-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]spiro[3.3]heptan-2-yl]methanesulfonamide.
What is the SMILES notation for N-[6-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]spiro[3.3]heptan-2-yl]methanesulfonamide?
The canonical SMILES for N-[6-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]spiro[3.3]heptan-2-yl]methanesulfonamide is CC(F)(c1ccc2c(c1)CC[C@H]1N(C(=O)C3CC4(CC(NS(C)(=O)=O)C4)C3)CC[C@@]21Cc1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of N-[6-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]spiro[3.3]heptan-2-yl]methanesulfonamide?
The InChIKey is KZDLLJZWFQAGKC-IMNIOYCJSA-N. The full InChI is InChI=1S/C31H35F5N2O3S/c1-28(33,31(34,35)36)22-6-9-25-20(13-22)5-10-26-30(25,14-19-3-7-23(32)8-4-19)11-12-38(26)27(39)21-15-29(16-21)17-24(18-29)37-42(2,40)41/h3-4,6-9,13,21,24,26,37H,5,10-12,14-18H2,1-2H3/t21?,24?,26-,28?,29?,30-/m1/s1.
What are the key properties of N-[6-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]spiro[3.3]heptan-2-yl]methanesulfonamide?
N-[6-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]spiro[3.3]heptan-2-yl]methanesulfonamide has a molecular weight of 610.69 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]spiro[3.3]heptan-2-yl]methanesulfonamide is sourced from PubChem (CID 122676373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).