4-[9b-(benzenesulfonyl)-5-ethyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]cyclohexane-1-carboxylic acid

C30H31F7N2O5S — CID 122678736

IUPAC4-[9b-(benzenesulfonyl)-5-ethyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]cyclohexane-1-carboxylic acid
SMILESCCN1CC2N(C(=O)C3CCC(C(=O)O)CC3)CCC2(S(=O)(=O)c2ccccc2)c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc21
InChIInChI=1S/C30H31F7N2O5S/c1-2-38-17-24-27(45(43,44)21-6-4-3-5-7-21,14-15-39(24)25(40)18-8-10-19(11-9-18)26(41)42)22-13-12-20(16-23(22)38)28(31,29(32,33)34)30(35,36)37/h3-7,12-13,16,18-19,24H,2,8-11,14-15,17H2,1H3,(H,41,42)
InChIKeyDYGOBAFRTDAHKQ-UHFFFAOYSA-N
MW664.64 g/mol
LogP5.98
Rot. Bonds6

About 4-[9b-(benzenesulfonyl)-5-ethyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]cyclohexane-1-carboxylic acid

4-[9b-(benzenesulfonyl)-5-ethyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 122678736) has the molecular formula C30H31F7N2O5S and a molecular weight of 664.64 g/mol. Its IUPAC name is 4-[9b-(benzenesulfonyl)-5-ethyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[9b-(benzenesulfonyl)-5-ethyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]cyclohexane-1-carboxylic acid
PubChem CID122678736
Molecular FormulaC30H31F7N2O5S
Molecular Weight664.64 g/mol
Exact Mass664.18
IUPAC Name4-[9b-(benzenesulfonyl)-5-ethyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]cyclohexane-1-carboxylic acid
SMILESCCN1CC2N(C(=O)C3CCC(C(=O)O)CC3)CCC2(S(=O)(=O)c2ccccc2)c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc21
InChIInChI=1S/C30H31F7N2O5S/c1-2-38-17-24-27(45(43,44)21-6-4-3-5-7-21,14-15-39(24)25(40)18-8-10-19(11-9-18)26(41)42)22-13-12-20(16-23(22)38)28(31,29(32,33)34)30(35,36)37/h3-7,12-13,16,18-19,24H,2,8-11,14-15,17H2,1H3,(H,41,42)
InChIKeyDYGOBAFRTDAHKQ-UHFFFAOYSA-N
XLogP5.98
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.64
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[9b-(benzenesulfonyl)-5-ethyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[9b-(benzenesulfonyl)-5-ethyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]cyclohexane-1-carboxylic acid (CID 122678736) is 4-[9b-(benzenesulfonyl)-5-ethyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[9b-(benzenesulfonyl)-5-ethyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[9b-(benzenesulfonyl)-5-ethyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]cyclohexane-1-carboxylic acid is CCN1CC2N(C(=O)C3CCC(C(=O)O)CC3)CCC2(S(=O)(=O)c2ccccc2)c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc21.
What is the InChIKey of 4-[9b-(benzenesulfonyl)-5-ethyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is DYGOBAFRTDAHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F7N2O5S/c1-2-38-17-24-27(45(43,44)21-6-4-3-5-7-21,14-15-39(24)25(40)18-8-10-19(11-9-18)26(41)42)22-13-12-20(16-23(22)38)28(31,29(32,33)34)30(35,36)37/h3-7,12-13,16,18-19,24H,2,8-11,14-15,17H2,1H3,(H,41,42).
What are the key properties of 4-[9b-(benzenesulfonyl)-5-ethyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]cyclohexane-1-carboxylic acid?
4-[9b-(benzenesulfonyl)-5-ethyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 664.64 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9b-(benzenesulfonyl)-5-ethyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122678736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).