VMKQXKDIUXZZDG-ZJSXRUAMSA-N

Name: VMKQXKDIUXZZDG-ZJSXRUAMSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₈H₂₄F₁₁NO₃S — CID 122678662

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-[1-(trifluoromethyl)cyclopentyl]methanone

SMILESO=C(N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12)C1(C(F)(F)F)CCCC1

InChIInChI=1S/C28H24F11NO3S/c29-18-5-7-19(8-6-18)44(42,43)24-13-14-40(22(41)23(26(31,32)33)11-1-2-12-23)21(24)10-3-16-15-17(4-9-20(16)24)25(30,27(34,35)36)28(37,38)39/h4-9,15,21H,1-3,10-14H2/t21-,24-/m1/s1

InChIKeyVMKQXKDIUXZZDG-ZJSXRUAMSA-N

MW663.55 g/mol

LogP7.45

Rot. Bonds4

About VMKQXKDIUXZZDG-ZJSXRUAMSA-N

VMKQXKDIUXZZDG-ZJSXRUAMSA-N (PubChem CID 122678662) has the molecular formula C₂₈H₂₄F₁₁NO₃S and a molecular weight of 663.55 g/mol. Its IUPAC name is [(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-[1-(trifluoromethyl)cyclopentyl]methanone.

Molecular Properties

Compound Name	VMKQXKDIUXZZDG-ZJSXRUAMSA-N
PubChem CID	122678662
Molecular Formula	C₂₈H₂₄F₁₁NO₃S
Molecular Weight	663.55 g/mol
Exact Mass	663.13
IUPAC Name	[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-[1-(trifluoromethyl)cyclopentyl]methanone
SMILES	O=C(N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12)C1(C(F)(F)F)CCCC1
InChI	InChI=1S/C28H24F11NO3S/c29-18-5-7-19(8-6-18)44(42,43)24-13-14-40(22(41)23(26(31,32)33)11-1-2-12-23)21(24)10-3-16-15-17(4-9-20(16)24)25(30,27(34,35)36)28(37,38)39/h4-9,15,21H,1-3,10-14H2/t21-,24-/m1/s1
InChIKey	VMKQXKDIUXZZDG-ZJSXRUAMSA-N
XLogP	7.45
TPSA	54.45 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	4
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.55
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of VMKQXKDIUXZZDG-ZJSXRUAMSA-N?

The IUPAC name of VMKQXKDIUXZZDG-ZJSXRUAMSA-N (CID 122678662) is [(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-[1-(trifluoromethyl)cyclopentyl]methanone.

What is the SMILES notation for VMKQXKDIUXZZDG-ZJSXRUAMSA-N?

The canonical SMILES for VMKQXKDIUXZZDG-ZJSXRUAMSA-N is O=C(N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12)C1(C(F)(F)F)CCCC1.

What is the InChIKey of VMKQXKDIUXZZDG-ZJSXRUAMSA-N?

The InChIKey is VMKQXKDIUXZZDG-ZJSXRUAMSA-N. The full InChI is InChI=1S/C28H24F11NO3S/c29-18-5-7-19(8-6-18)44(42,43)24-13-14-40(22(41)23(26(31,32)33)11-1-2-12-23)21(24)10-3-16-15-17(4-9-20(16)24)25(30,27(34,35)36)28(37,38)39/h4-9,15,21H,1-3,10-14H2/t21-,24-/m1/s1.

What are the key properties of VMKQXKDIUXZZDG-ZJSXRUAMSA-N?

VMKQXKDIUXZZDG-ZJSXRUAMSA-N has a molecular weight of 663.55 g/mol, XLogP of 7.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for VMKQXKDIUXZZDG-ZJSXRUAMSA-N is sourced from PubChem (CID 122678662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 122678662 — identifiers, structure, computed properties (public domain)

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