1-[(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-pyridin-4-ylethanone

C28H22F7IN2O3S — CID 122680693

IUPAC1-[(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-pyridin-4-ylethanone
SMILESO=C(Cc1ccncc1)N1CC[C@@]2(S(=O)(=O)c3ccc(I)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIInChI=1S/C28H22F7IN2O3S/c29-26(27(30,31)32,28(33,34)35)19-2-7-22-18(16-19)1-8-23-25(22,42(40,41)21-5-3-20(36)4-6-21)11-14-38(23)24(39)15-17-9-12-37-13-10-17/h2-7,9-10,12-13,16,23H,1,8,11,14-15H2/t23-,25-/m1/s1
InChIKeyRVIFEELAFLPSLT-ILBGXUMGSA-N
MW726.45 g/mol
LogP6.43
Rot. Bonds5

About 1-[(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-pyridin-4-ylethanone

1-[(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-pyridin-4-ylethanone (PubChem CID 122680693) has the molecular formula C28H22F7IN2O3S and a molecular weight of 726.45 g/mol. Its IUPAC name is 1-[(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-pyridin-4-ylethanone.

Molecular Properties

Compound Name1-[(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-pyridin-4-ylethanone
PubChem CID122680693
Molecular FormulaC28H22F7IN2O3S
Molecular Weight726.45 g/mol
Exact Mass726.03
IUPAC Name1-[(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-pyridin-4-ylethanone
SMILESO=C(Cc1ccncc1)N1CC[C@@]2(S(=O)(=O)c3ccc(I)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIInChI=1S/C28H22F7IN2O3S/c29-26(27(30,31)32,28(33,34)35)19-2-7-22-18(16-19)1-8-23-25(22,42(40,41)21-5-3-20(36)4-6-21)11-14-38(23)24(39)15-17-9-12-37-13-10-17/h2-7,9-10,12-13,16,23H,1,8,11,14-15H2/t23-,25-/m1/s1
InChIKeyRVIFEELAFLPSLT-ILBGXUMGSA-N
XLogP6.43
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.45
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-pyridin-4-ylethanone?
The IUPAC name of 1-[(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-pyridin-4-ylethanone (CID 122680693) is 1-[(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-pyridin-4-ylethanone.
What is the SMILES notation for 1-[(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-pyridin-4-ylethanone?
The canonical SMILES for 1-[(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-pyridin-4-ylethanone is O=C(Cc1ccncc1)N1CC[C@@]2(S(=O)(=O)c3ccc(I)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12.
What is the InChIKey of 1-[(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-pyridin-4-ylethanone?
The InChIKey is RVIFEELAFLPSLT-ILBGXUMGSA-N. The full InChI is InChI=1S/C28H22F7IN2O3S/c29-26(27(30,31)32,28(33,34)35)19-2-7-22-18(16-19)1-8-23-25(22,42(40,41)21-5-3-20(36)4-6-21)11-14-38(23)24(39)15-17-9-12-37-13-10-17/h2-7,9-10,12-13,16,23H,1,8,11,14-15H2/t23-,25-/m1/s1.
What are the key properties of 1-[(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-pyridin-4-ylethanone?
1-[(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-pyridin-4-ylethanone has a molecular weight of 726.45 g/mol, XLogP of 6.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-pyridin-4-ylethanone is sourced from PubChem (CID 122680693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).