[3-(1-methyl-6-nitroindol-3-yl)-2,5-dioxo-4-[1-(piperidine-4-carbonyl)indol-3-yl]pyrrol-1-yl] 2,2,2-trifluoroacetate

C29H22F3N5O7 — CID 87990666

IUPAC[3-(1-methyl-6-nitroindol-3-yl)-2,5-dioxo-4-[1-(piperidine-4-carbonyl)indol-3-yl]pyrrol-1-yl] 2,2,2-trifluoroacetate
SMILESCn1cc(C2=C(c3cn(C(=O)C4CCNCC4)c4ccccc34)C(=O)N(OC(=O)C(F)(F)F)C2=O)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C29H22F3N5O7/c1-34-13-19(18-7-6-16(37(42)43)12-22(18)34)23-24(27(40)36(26(23)39)44-28(41)29(30,31)32)20-14-35(21-5-3-2-4-17(20)21)25(38)15-8-10-33-11-9-15/h2-7,12-15,33H,8-11H2,1H3
InChIKeyQRRCKQNORNNAFI-UHFFFAOYSA-N
MW609.52 g/mol
LogP3.98
Rot. Bonds5

About [3-(1-methyl-6-nitroindol-3-yl)-2,5-dioxo-4-[1-(piperidine-4-carbonyl)indol-3-yl]pyrrol-1-yl] 2,2,2-trifluoroacetate

[3-(1-methyl-6-nitroindol-3-yl)-2,5-dioxo-4-[1-(piperidine-4-carbonyl)indol-3-yl]pyrrol-1-yl] 2,2,2-trifluoroacetate (PubChem CID 87990666) has the molecular formula C29H22F3N5O7 and a molecular weight of 609.52 g/mol. Its IUPAC name is [3-(1-methyl-6-nitroindol-3-yl)-2,5-dioxo-4-[1-(piperidine-4-carbonyl)indol-3-yl]pyrrol-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-(1-methyl-6-nitroindol-3-yl)-2,5-dioxo-4-[1-(piperidine-4-carbonyl)indol-3-yl]pyrrol-1-yl] 2,2,2-trifluoroacetate
PubChem CID87990666
Molecular FormulaC29H22F3N5O7
Molecular Weight609.52 g/mol
Exact Mass609.15
IUPAC Name[3-(1-methyl-6-nitroindol-3-yl)-2,5-dioxo-4-[1-(piperidine-4-carbonyl)indol-3-yl]pyrrol-1-yl] 2,2,2-trifluoroacetate
SMILESCn1cc(C2=C(c3cn(C(=O)C4CCNCC4)c4ccccc34)C(=O)N(OC(=O)C(F)(F)F)C2=O)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C29H22F3N5O7/c1-34-13-19(18-7-6-16(37(42)43)12-22(18)34)23-24(27(40)36(26(23)39)44-28(41)29(30,31)32)20-14-35(21-5-3-2-4-17(20)21)25(38)15-8-10-33-11-9-15/h2-7,12-15,33H,8-11H2,1H3
InChIKeyQRRCKQNORNNAFI-UHFFFAOYSA-N
XLogP3.98
TPSA145.78 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.52
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(1-methyl-6-nitroindol-3-yl)-2,5-dioxo-4-[1-(piperidine-4-carbonyl)indol-3-yl]pyrrol-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [3-(1-methyl-6-nitroindol-3-yl)-2,5-dioxo-4-[1-(piperidine-4-carbonyl)indol-3-yl]pyrrol-1-yl] 2,2,2-trifluoroacetate (CID 87990666) is [3-(1-methyl-6-nitroindol-3-yl)-2,5-dioxo-4-[1-(piperidine-4-carbonyl)indol-3-yl]pyrrol-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-(1-methyl-6-nitroindol-3-yl)-2,5-dioxo-4-[1-(piperidine-4-carbonyl)indol-3-yl]pyrrol-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-(1-methyl-6-nitroindol-3-yl)-2,5-dioxo-4-[1-(piperidine-4-carbonyl)indol-3-yl]pyrrol-1-yl] 2,2,2-trifluoroacetate is Cn1cc(C2=C(c3cn(C(=O)C4CCNCC4)c4ccccc34)C(=O)N(OC(=O)C(F)(F)F)C2=O)c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of [3-(1-methyl-6-nitroindol-3-yl)-2,5-dioxo-4-[1-(piperidine-4-carbonyl)indol-3-yl]pyrrol-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is QRRCKQNORNNAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F3N5O7/c1-34-13-19(18-7-6-16(37(42)43)12-22(18)34)23-24(27(40)36(26(23)39)44-28(41)29(30,31)32)20-14-35(21-5-3-2-4-17(20)21)25(38)15-8-10-33-11-9-15/h2-7,12-15,33H,8-11H2,1H3.
What are the key properties of [3-(1-methyl-6-nitroindol-3-yl)-2,5-dioxo-4-[1-(piperidine-4-carbonyl)indol-3-yl]pyrrol-1-yl] 2,2,2-trifluoroacetate?
[3-(1-methyl-6-nitroindol-3-yl)-2,5-dioxo-4-[1-(piperidine-4-carbonyl)indol-3-yl]pyrrol-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 609.52 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-methyl-6-nitroindol-3-yl)-2,5-dioxo-4-[1-(piperidine-4-carbonyl)indol-3-yl]pyrrol-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87990666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).