(3Z)-5-ethylsulfonyl-3-[[3-[3-(4-methylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-1H-indol-2-one

C27H36N4O3S — CID 10413508

IUPAC(3Z)-5-ethylsulfonyl-3-[[3-[3-(4-methylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-1H-indol-2-one
SMILESCCS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN1CCN(C)CC1)CCCC3)C(=O)N2
InChIInChI=1S/C27H36N4O3S/c1-3-35(33,34)19-10-11-25-22(17-19)23(27(32)29-25)18-26-21(20-7-4-5-9-24(20)28-26)8-6-12-31-15-13-30(2)14-16-31/h10-11,17-18,28H,3-9,12-16H2,1-2H3,(H,29,32)/b23-18-
InChIKeyCFIIVSLTMJHIQA-NKFKGCMQSA-N
MW496.68 g/mol
LogP3.36
Rot. Bonds7

About (3Z)-5-ethylsulfonyl-3-[[3-[3-(4-methylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-1H-indol-2-one

(3Z)-5-ethylsulfonyl-3-[[3-[3-(4-methylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-1H-indol-2-one (PubChem CID 10413508) has the molecular formula C27H36N4O3S and a molecular weight of 496.68 g/mol. Its IUPAC name is (3Z)-5-ethylsulfonyl-3-[[3-[3-(4-methylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-5-ethylsulfonyl-3-[[3-[3-(4-methylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-1H-indol-2-one
PubChem CID10413508
Molecular FormulaC27H36N4O3S
Molecular Weight496.68 g/mol
Exact Mass496.25
IUPAC Name(3Z)-5-ethylsulfonyl-3-[[3-[3-(4-methylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-1H-indol-2-one
SMILESCCS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN1CCN(C)CC1)CCCC3)C(=O)N2
InChIInChI=1S/C27H36N4O3S/c1-3-35(33,34)19-10-11-25-22(17-19)23(27(32)29-25)18-26-21(20-7-4-5-9-24(20)28-26)8-6-12-31-15-13-30(2)14-16-31/h10-11,17-18,28H,3-9,12-16H2,1-2H3,(H,29,32)/b23-18-
InChIKeyCFIIVSLTMJHIQA-NKFKGCMQSA-N
XLogP3.36
TPSA85.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.68
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3Z)-5-ethylsulfonyl-3-[[3-[3-(4-methylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-1H-indol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z)-5-ethylsulfonyl-3-[[3-[3-(4-methylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-1H-indol-2-one?
The IUPAC name of (3Z)-5-ethylsulfonyl-3-[[3-[3-(4-methylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-1H-indol-2-one (CID 10413508) is (3Z)-5-ethylsulfonyl-3-[[3-[3-(4-methylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-1H-indol-2-one.
What is the SMILES notation for (3Z)-5-ethylsulfonyl-3-[[3-[3-(4-methylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-1H-indol-2-one?
The canonical SMILES for (3Z)-5-ethylsulfonyl-3-[[3-[3-(4-methylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-1H-indol-2-one is CCS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN1CCN(C)CC1)CCCC3)C(=O)N2.
What is the InChIKey of (3Z)-5-ethylsulfonyl-3-[[3-[3-(4-methylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-1H-indol-2-one?
The InChIKey is CFIIVSLTMJHIQA-NKFKGCMQSA-N. The full InChI is InChI=1S/C27H36N4O3S/c1-3-35(33,34)19-10-11-25-22(17-19)23(27(32)29-25)18-26-21(20-7-4-5-9-24(20)28-26)8-6-12-31-15-13-30(2)14-16-31/h10-11,17-18,28H,3-9,12-16H2,1-2H3,(H,29,32)/b23-18-.
What are the key properties of (3Z)-5-ethylsulfonyl-3-[[3-[3-(4-methylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-1H-indol-2-one?
(3Z)-5-ethylsulfonyl-3-[[3-[3-(4-methylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-1H-indol-2-one has a molecular weight of 496.68 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-ethylsulfonyl-3-[[3-[3-(4-methylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 10413508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).