1-[(3aR,9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-[(4-prop-1-en-2-ylphenyl)methyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]-2-(oxan-4-yl)ethanone

C32H34F7NO2 — CID 145183767

IUPAC1-[(3aR,9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-[(4-prop-1-en-2-ylphenyl)methyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]-2-(oxan-4-yl)ethanone
SMILESC=C(C)c1ccc(CC2CN(C(=O)CC3CCOCC3)[C@@H]3CCc4cc(C(F)(C(F)(F)F)C(F)(F)F)ccc4[C@H]23)cc1
InChIInChI=1S/C32H34F7NO2/c1-19(2)22-5-3-20(4-6-22)15-24-18-40(28(41)16-21-11-13-42-14-12-21)27-10-7-23-17-25(8-9-26(23)29(24)27)30(33,31(34,35)36)32(37,38)39/h3-6,8-9,17,21,24,27,29H,1,7,10-16,18H2,2H3/t24?,27-,29+/m1/s1
InChIKeyJPIAEHWXDMNCCA-NSYPLHIYSA-N
MW597.62 g/mol
LogP7.93
Rot. Bonds6

About 1-[(3aR,9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-[(4-prop-1-en-2-ylphenyl)methyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]-2-(oxan-4-yl)ethanone

1-[(3aR,9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-[(4-prop-1-en-2-ylphenyl)methyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]-2-(oxan-4-yl)ethanone (PubChem CID 145183767) has the molecular formula C32H34F7NO2 and a molecular weight of 597.62 g/mol. Its IUPAC name is 1-[(3aR,9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-[(4-prop-1-en-2-ylphenyl)methyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]-2-(oxan-4-yl)ethanone.

Molecular Properties

Compound Name1-[(3aR,9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-[(4-prop-1-en-2-ylphenyl)methyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]-2-(oxan-4-yl)ethanone
PubChem CID145183767
Molecular FormulaC32H34F7NO2
Molecular Weight597.62 g/mol
Exact Mass597.25
IUPAC Name1-[(3aR,9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-[(4-prop-1-en-2-ylphenyl)methyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]-2-(oxan-4-yl)ethanone
SMILESC=C(C)c1ccc(CC2CN(C(=O)CC3CCOCC3)[C@@H]3CCc4cc(C(F)(C(F)(F)F)C(F)(F)F)ccc4[C@H]23)cc1
InChIInChI=1S/C32H34F7NO2/c1-19(2)22-5-3-20(4-6-22)15-24-18-40(28(41)16-21-11-13-42-14-12-21)27-10-7-23-17-25(8-9-26(23)29(24)27)30(33,31(34,35)36)32(37,38)39/h3-6,8-9,17,21,24,27,29H,1,7,10-16,18H2,2H3/t24?,27-,29+/m1/s1
InChIKeyJPIAEHWXDMNCCA-NSYPLHIYSA-N
XLogP7.93
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.62
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(3aR,9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-[(4-prop-1-en-2-ylphenyl)methyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]-2-(oxan-4-yl)ethanone with MolForge

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Related Compounds

[(3aR,9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-[(4-prop-1-en-2-ylphenyl)methyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]-cyclobutylmethanone
CID 145184088
4-[(3aR,9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-[(4-prop-1-en-2-ylphenyl)methyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-3-carbonyl]-2,5-dichlorobenzoic acid
CID 145184359
(3aR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-3-carbonyl chloride
CID 147854342
1-[(3aR,9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]-3,3,3-trifluoropropan-1-one
CID 145184073
[(3aR,9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]-(1-hydroxycyclobutyl)methanone
CID 145184308
[(3aR,9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]-(1-hydroxycyclooctyl)methanone
CID 145184296
cis-(3S,4R)-4-[(3aR,9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-3-carbonyl]-3-methylcyclohexane-1-carboxylic acid
CID 138592540
[(9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]-(3-methyl-1-oxo-1,4-thiazinan-4-yl)methanone
CID 166668778
N-[4-[(3aR,9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-3-carbonyl]-1-oxothian-1-ylidene]acetamide
CID 134433978
1-[(3S)-4-acetyl-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-(oxan-4-yl)ethanone
CID 140684554
1-[(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-(1-acetylazetidin-3-yl)ethanone
CID 122680723
(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(1-oxo-1,3-thiazolidin-3-yl)-9b-(4-prop-1-en-2-ylphenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxamide
CID 145184254

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-[(4-prop-1-en-2-ylphenyl)methyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]-2-(oxan-4-yl)ethanone?
The IUPAC name of 1-[(3aR,9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-[(4-prop-1-en-2-ylphenyl)methyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]-2-(oxan-4-yl)ethanone (CID 145183767) is 1-[(3aR,9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-[(4-prop-1-en-2-ylphenyl)methyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]-2-(oxan-4-yl)ethanone.
What is the SMILES notation for 1-[(3aR,9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-[(4-prop-1-en-2-ylphenyl)methyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]-2-(oxan-4-yl)ethanone?
The canonical SMILES for 1-[(3aR,9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-[(4-prop-1-en-2-ylphenyl)methyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]-2-(oxan-4-yl)ethanone is C=C(C)c1ccc(CC2CN(C(=O)CC3CCOCC3)[C@@H]3CCc4cc(C(F)(C(F)(F)F)C(F)(F)F)ccc4[C@H]23)cc1.
What is the InChIKey of 1-[(3aR,9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-[(4-prop-1-en-2-ylphenyl)methyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]-2-(oxan-4-yl)ethanone?
The InChIKey is JPIAEHWXDMNCCA-NSYPLHIYSA-N. The full InChI is InChI=1S/C32H34F7NO2/c1-19(2)22-5-3-20(4-6-22)15-24-18-40(28(41)16-21-11-13-42-14-12-21)27-10-7-23-17-25(8-9-26(23)29(24)27)30(33,31(34,35)36)32(37,38)39/h3-6,8-9,17,21,24,27,29H,1,7,10-16,18H2,2H3/t24?,27-,29+/m1/s1.
What are the key properties of 1-[(3aR,9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-[(4-prop-1-en-2-ylphenyl)methyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]-2-(oxan-4-yl)ethanone?
1-[(3aR,9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-[(4-prop-1-en-2-ylphenyl)methyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]-2-(oxan-4-yl)ethanone has a molecular weight of 597.62 g/mol, XLogP of 7.93, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-[(4-prop-1-en-2-ylphenyl)methyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]-2-(oxan-4-yl)ethanone is sourced from PubChem (CID 145183767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).