(2'R,3R,4'S)-6-chloro-4'-(5-chlorocyclohexa-2,4-dien-1-yl)-6'-[4-(1,1-dioxothian-4-yl)piperazin-1-yl]-2'-(5-fluoro-2-methylphenyl)spiro[1H-indole-3,3'-4,5-dihydro-2H-pyridine]-2-one

C34H37Cl2FN4O3S — CID 67573596

IUPAC(2'R,3R,4'S)-6-chloro-4'-(5-chlorocyclohexa-2,4-dien-1-yl)-6'-[4-(1,1-dioxothian-4-yl)piperazin-1-yl]-2'-(5-fluoro-2-methylphenyl)spiro[1H-indole-3,3'-4,5-dihydro-2H-pyridine]-2-one
SMILESCc1ccc(F)cc1[C@H]1N=C(N2CCN(C3CCS(=O)(=O)CC3)CC2)C[C@@H](C2C=CC=C(Cl)C2)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C34H37Cl2FN4O3S/c1-21-5-7-25(37)19-27(21)32-34(28-8-6-24(36)18-30(28)38-33(34)42)29(22-3-2-4-23(35)17-22)20-31(39-32)41-13-11-40(12-14-41)26-9-15-45(43,44)16-10-26/h2-8,18-19,22,26,29,32H,9-17,20H2,1H3,(H,38,42)/t22?,29-,32+,34-/m0/s1
InChIKeyJSWWXJQXBAQMDH-QZPHUXJBSA-N
MW671.67 g/mol
LogP6.03
Rot. Bonds3

About (2'R,3R,4'S)-6-chloro-4'-(5-chlorocyclohexa-2,4-dien-1-yl)-6'-[4-(1,1-dioxothian-4-yl)piperazin-1-yl]-2'-(5-fluoro-2-methylphenyl)spiro[1H-indole-3,3'-4,5-dihydro-2H-pyridine]-2-one

(2'R,3R,4'S)-6-chloro-4'-(5-chlorocyclohexa-2,4-dien-1-yl)-6'-[4-(1,1-dioxothian-4-yl)piperazin-1-yl]-2'-(5-fluoro-2-methylphenyl)spiro[1H-indole-3,3'-4,5-dihydro-2H-pyridine]-2-one (PubChem CID 67573596) has the molecular formula C34H37Cl2FN4O3S and a molecular weight of 671.67 g/mol. Its IUPAC name is (2'R,3R,4'S)-6-chloro-4'-(5-chlorocyclohexa-2,4-dien-1-yl)-6'-[4-(1,1-dioxothian-4-yl)piperazin-1-yl]-2'-(5-fluoro-2-methylphenyl)spiro[1H-indole-3,3'-4,5-dihydro-2H-pyridine]-2-one.

Molecular Properties

Compound Name(2'R,3R,4'S)-6-chloro-4'-(5-chlorocyclohexa-2,4-dien-1-yl)-6'-[4-(1,1-dioxothian-4-yl)piperazin-1-yl]-2'-(5-fluoro-2-methylphenyl)spiro[1H-indole-3,3'-4,5-dihydro-2H-pyridine]-2-one
PubChem CID67573596
Molecular FormulaC34H37Cl2FN4O3S
Molecular Weight671.67 g/mol
Exact Mass670.19
IUPAC Name(2'R,3R,4'S)-6-chloro-4'-(5-chlorocyclohexa-2,4-dien-1-yl)-6'-[4-(1,1-dioxothian-4-yl)piperazin-1-yl]-2'-(5-fluoro-2-methylphenyl)spiro[1H-indole-3,3'-4,5-dihydro-2H-pyridine]-2-one
SMILESCc1ccc(F)cc1[C@H]1N=C(N2CCN(C3CCS(=O)(=O)CC3)CC2)C[C@@H](C2C=CC=C(Cl)C2)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C34H37Cl2FN4O3S/c1-21-5-7-25(37)19-27(21)32-34(28-8-6-24(36)18-30(28)38-33(34)42)29(22-3-2-4-23(35)17-22)20-31(39-32)41-13-11-40(12-14-41)26-9-15-45(43,44)16-10-26/h2-8,18-19,22,26,29,32H,9-17,20H2,1H3,(H,38,42)/t22?,29-,32+,34-/m0/s1
InChIKeyJSWWXJQXBAQMDH-QZPHUXJBSA-N
XLogP6.03
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.67
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2'R,3R,4'S)-6-chloro-4'-(5-chlorocyclohexa-2,4-dien-1-yl)-6'-[4-(1,1-dioxothian-4-yl)piperazin-1-yl]-2'-(5-fluoro-2-methylphenyl)spiro[1H-indole-3,3'-4,5-dihydro-2H-pyridine]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2'R,3R,4'S)-6-chloro-4'-(5-chlorocyclohexa-2,4-dien-1-yl)-6'-[4-(1,1-dioxothian-4-yl)piperazin-1-yl]-2'-(5-fluoro-2-methylphenyl)spiro[1H-indole-3,3'-4,5-dihydro-2H-pyridine]-2-one?
The IUPAC name of (2'R,3R,4'S)-6-chloro-4'-(5-chlorocyclohexa-2,4-dien-1-yl)-6'-[4-(1,1-dioxothian-4-yl)piperazin-1-yl]-2'-(5-fluoro-2-methylphenyl)spiro[1H-indole-3,3'-4,5-dihydro-2H-pyridine]-2-one (CID 67573596) is (2'R,3R,4'S)-6-chloro-4'-(5-chlorocyclohexa-2,4-dien-1-yl)-6'-[4-(1,1-dioxothian-4-yl)piperazin-1-yl]-2'-(5-fluoro-2-methylphenyl)spiro[1H-indole-3,3'-4,5-dihydro-2H-pyridine]-2-one.
What is the SMILES notation for (2'R,3R,4'S)-6-chloro-4'-(5-chlorocyclohexa-2,4-dien-1-yl)-6'-[4-(1,1-dioxothian-4-yl)piperazin-1-yl]-2'-(5-fluoro-2-methylphenyl)spiro[1H-indole-3,3'-4,5-dihydro-2H-pyridine]-2-one?
The canonical SMILES for (2'R,3R,4'S)-6-chloro-4'-(5-chlorocyclohexa-2,4-dien-1-yl)-6'-[4-(1,1-dioxothian-4-yl)piperazin-1-yl]-2'-(5-fluoro-2-methylphenyl)spiro[1H-indole-3,3'-4,5-dihydro-2H-pyridine]-2-one is Cc1ccc(F)cc1[C@H]1N=C(N2CCN(C3CCS(=O)(=O)CC3)CC2)C[C@@H](C2C=CC=C(Cl)C2)[C@]12C(=O)Nc1cc(Cl)ccc12.
What is the InChIKey of (2'R,3R,4'S)-6-chloro-4'-(5-chlorocyclohexa-2,4-dien-1-yl)-6'-[4-(1,1-dioxothian-4-yl)piperazin-1-yl]-2'-(5-fluoro-2-methylphenyl)spiro[1H-indole-3,3'-4,5-dihydro-2H-pyridine]-2-one?
The InChIKey is JSWWXJQXBAQMDH-QZPHUXJBSA-N. The full InChI is InChI=1S/C34H37Cl2FN4O3S/c1-21-5-7-25(37)19-27(21)32-34(28-8-6-24(36)18-30(28)38-33(34)42)29(22-3-2-4-23(35)17-22)20-31(39-32)41-13-11-40(12-14-41)26-9-15-45(43,44)16-10-26/h2-8,18-19,22,26,29,32H,9-17,20H2,1H3,(H,38,42)/t22?,29-,32+,34-/m0/s1.
What are the key properties of (2'R,3R,4'S)-6-chloro-4'-(5-chlorocyclohexa-2,4-dien-1-yl)-6'-[4-(1,1-dioxothian-4-yl)piperazin-1-yl]-2'-(5-fluoro-2-methylphenyl)spiro[1H-indole-3,3'-4,5-dihydro-2H-pyridine]-2-one?
(2'R,3R,4'S)-6-chloro-4'-(5-chlorocyclohexa-2,4-dien-1-yl)-6'-[4-(1,1-dioxothian-4-yl)piperazin-1-yl]-2'-(5-fluoro-2-methylphenyl)spiro[1H-indole-3,3'-4,5-dihydro-2H-pyridine]-2-one has a molecular weight of 671.67 g/mol, XLogP of 6.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,3R,4'S)-6-chloro-4'-(5-chlorocyclohexa-2,4-dien-1-yl)-6'-[4-(1,1-dioxothian-4-yl)piperazin-1-yl]-2'-(5-fluoro-2-methylphenyl)spiro[1H-indole-3,3'-4,5-dihydro-2H-pyridine]-2-one is sourced from PubChem (CID 67573596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).