(3aR,9bR)-N-ethyl-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxamide

C24H22F8N2O3S — CID 122669211

IUPAC(3aR,9bR)-N-ethyl-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxamide
SMILESCCNC(=O)N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIInChI=1S/C24H22F8N2O3S/c1-2-33-20(35)34-12-11-21(38(36,37)17-7-5-16(25)6-8-17)18-9-4-15(13-14(18)3-10-19(21)34)22(26,23(27,28)29)24(30,31)32/h4-9,13,19H,2-3,10-12H2,1H3,(H,33,35)/t19-,21-/m1/s1
InChIKeyLKBKHFSEJYFWRW-TZIWHRDSSA-N
MW570.50 g/mol
LogP5.53
Rot. Bonds4

About (3aR,9bR)-N-ethyl-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxamide

(3aR,9bR)-N-ethyl-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxamide (PubChem CID 122669211) has the molecular formula C24H22F8N2O3S and a molecular weight of 570.50 g/mol. Its IUPAC name is (3aR,9bR)-N-ethyl-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxamide.

Molecular Properties

Compound Name(3aR,9bR)-N-ethyl-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxamide
PubChem CID122669211
Molecular FormulaC24H22F8N2O3S
Molecular Weight570.50 g/mol
Exact Mass570.12
IUPAC Name(3aR,9bR)-N-ethyl-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxamide
SMILESCCNC(=O)N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIInChI=1S/C24H22F8N2O3S/c1-2-33-20(35)34-12-11-21(38(36,37)17-7-5-16(25)6-8-17)18-9-4-15(13-14(18)3-10-19(21)34)22(26,23(27,28)29)24(30,31)32/h4-9,13,19H,2-3,10-12H2,1H3,(H,33,35)/t19-,21-/m1/s1
InChIKeyLKBKHFSEJYFWRW-TZIWHRDSSA-N
XLogP5.53
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.50
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aR,9bR)-N-ethyl-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxamide with MolForge

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Related Compounds

US10273259, Example 13
CID 122678748
US10435369, Example 206
CID 134491464
US10273259, Example 6
CID 122669042
US10273259, Example 721
CID 122669065
US10273259, Example 802
CID 122669102
US10273259, Example 813
CID 122669112
US10273259, Example 722
CID 122669125
US10273259, Example 637
CID 122669143
US10273259, Example 818
CID 122669154
US10273259, Example 760
CID 122669220
US10273259, Example 788
CID 122669246
US10273259, Example 799
CID 122669251

Frequently Asked Questions

What is the IUPAC name of (3aR,9bR)-N-ethyl-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxamide?
The IUPAC name of (3aR,9bR)-N-ethyl-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxamide (CID 122669211) is (3aR,9bR)-N-ethyl-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxamide.
What is the SMILES notation for (3aR,9bR)-N-ethyl-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxamide?
The canonical SMILES for (3aR,9bR)-N-ethyl-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxamide is CCNC(=O)N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12.
What is the InChIKey of (3aR,9bR)-N-ethyl-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxamide?
The InChIKey is LKBKHFSEJYFWRW-TZIWHRDSSA-N. The full InChI is InChI=1S/C24H22F8N2O3S/c1-2-33-20(35)34-12-11-21(38(36,37)17-7-5-16(25)6-8-17)18-9-4-15(13-14(18)3-10-19(21)34)22(26,23(27,28)29)24(30,31)32/h4-9,13,19H,2-3,10-12H2,1H3,(H,33,35)/t19-,21-/m1/s1.
What are the key properties of (3aR,9bR)-N-ethyl-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxamide?
(3aR,9bR)-N-ethyl-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxamide has a molecular weight of 570.50 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bR)-N-ethyl-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxamide is sourced from PubChem (CID 122669211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).