4-[9b-benzylsulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid

C32H32F7NO5S — CID 122678588

IUPAC4-[9b-benzylsulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C(O)C12CCC(C(=O)N3CCC4(S(=O)(=O)Cc5ccccc5)c5ccc(C(F)(C(F)(F)F)C(F)(F)F)cc5CCC34)(CC1)CC2
InChIInChI=1S/C32H32F7NO5S/c33-30(31(34,35)36,32(37,38)39)22-7-8-23-21(18-22)6-9-24-29(23,46(44,45)19-20-4-2-1-3-5-20)16-17-40(24)25(41)27-10-13-28(14-11-27,15-12-27)26(42)43/h1-5,7-8,18,24H,6,9-17,19H2,(H,42,43)
InChIKeyGSXDSWBPTORMQS-UHFFFAOYSA-N
MW675.66 g/mol
LogP6.76
Rot. Bonds6

About 4-[9b-benzylsulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid

4-[9b-benzylsulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 122678588) has the molecular formula C32H32F7NO5S and a molecular weight of 675.66 g/mol. Its IUPAC name is 4-[9b-benzylsulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-[9b-benzylsulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID122678588
Molecular FormulaC32H32F7NO5S
Molecular Weight675.66 g/mol
Exact Mass675.19
IUPAC Name4-[9b-benzylsulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C(O)C12CCC(C(=O)N3CCC4(S(=O)(=O)Cc5ccccc5)c5ccc(C(F)(C(F)(F)F)C(F)(F)F)cc5CCC34)(CC1)CC2
InChIInChI=1S/C32H32F7NO5S/c33-30(31(34,35)36,32(37,38)39)22-7-8-23-21(18-22)6-9-24-29(23,46(44,45)19-20-4-2-1-3-5-20)16-17-40(24)25(41)27-10-13-28(14-11-27,15-12-27)26(42)43/h1-5,7-8,18,24H,6,9-17,19H2,(H,42,43)
InChIKeyGSXDSWBPTORMQS-UHFFFAOYSA-N
XLogP6.76
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.66
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[9b-benzylsulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[9b-benzylsulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 4-[9b-benzylsulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid (CID 122678588) is 4-[9b-benzylsulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 4-[9b-benzylsulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 4-[9b-benzylsulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid is O=C(O)C12CCC(C(=O)N3CCC4(S(=O)(=O)Cc5ccccc5)c5ccc(C(F)(C(F)(F)F)C(F)(F)F)cc5CCC34)(CC1)CC2.
What is the InChIKey of 4-[9b-benzylsulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is GSXDSWBPTORMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F7NO5S/c33-30(31(34,35)36,32(37,38)39)22-7-8-23-21(18-22)6-9-24-29(23,46(44,45)19-20-4-2-1-3-5-20)16-17-40(24)25(41)27-10-13-28(14-11-27,15-12-27)26(42)43/h1-5,7-8,18,24H,6,9-17,19H2,(H,42,43).
What are the key properties of 4-[9b-benzylsulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid?
4-[9b-benzylsulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 675.66 g/mol, XLogP of 6.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9b-benzylsulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 122678588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).