[(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

C30H30F7NO — CID 145184088

IUPAC[(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
SMILESC=C(C)c1ccc(CC2CN(C(=O)C3CCC3)[C@@H]3CCc4cc(C(F)(C(F)(F)F)C(F)(F)F)ccc4[C@H]23)cc1
InChIInChI=1S/C30H30F7NO/c1-17(2)19-8-6-18(7-9-19)14-22-16-38(27(39)20-4-3-5-20)25-13-10-21-15-23(11-12-24(21)26(22)25)28(31,29(32,33)34)30(35,36)37/h6-9,11-12,15,20,22,25-26H,1,3-5,10,13-14,16H2,2H3/t22?,25-,26+/m1/s1
InChIKeyCKZGNRMNCLCARI-DVSPJEKPSA-N
MW553.56 g/mol
LogP7.91
Rot. Bonds5

About [(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

[(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 (PubChem CID 145184088) has the molecular formula C30H30F7NO and a molecular weight of 553.56 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID145184088
Molecular FormulaC30H30F7NO
Molecular Weight553.56 g/mol
Exact Mass553.22
IUPAC Name[(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
SMILESC=C(C)c1ccc(CC2CN(C(=O)C3CCC3)[C@@H]3CCc4cc(C(F)(C(F)(F)F)C(F)(F)F)ccc4[C@H]23)cc1
InChIInChI=1S/C30H30F7NO/c1-17(2)19-8-6-18(7-9-19)14-22-16-38(27(39)20-4-3-5-20)25-13-10-21-15-23(11-12-24(21)26(22)25)28(31,29(32,33)34)30(35,36)37/h6-9,11-12,15,20,22,25-26H,1,3-5,10,13-14,16H2,2H3/t22?,25-,26+/m1/s1
InChIKeyCKZGNRMNCLCARI-DVSPJEKPSA-N
XLogP7.91
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.56
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze [(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 with MolForge

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Related Compounds

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
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
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
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
(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
[(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
7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene
CID 134510844
cyclohexyl-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(3-methylphenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]methanone
CID 145184112
1-[(4-prop-1-en-2-ylphenyl)methyl]azetidine-3-carboxylic acid
CID 89076293

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C(C)c1ccc(CC2CN(C(=O)C3CCC3)[C@@H]3CCc4cc(C(F)(C(F)(F)F)C(F)(F)F)ccc4[C@H]23)cc1.
What is the InChIKey of [(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?
The InChIKey is CKZGNRMNCLCARI-DVSPJEKPSA-N. The full InChI is InChI=1S/C30H30F7NO/c1-17(2)19-8-6-18(7-9-19)14-22-16-38(27(39)20-4-3-5-20)25-13-10-21-15-23(11-12-24(21)26(22)25)28(31,29(32,33)34)30(35,36)37/h6-9,11-12,15,20,22,25-26H,1,3-5,10,13-14,16H2,2H3/t22?,25-,26+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 553.56 g/mol, XLogP of 7.91, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 145184088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).