(5Z)-5-[(2E)-2-[3,3-dimethyl-5-nitro-1-(2-phenoxyethyl)indol-2-ylidene]ethylidene]-1-(2-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile

C30H30N4O6 — CID 155248210

IUPAC(5Z)-5-[(2E)-2-[3,3-dimethyl-5-nitro-1-(2-phenoxyethyl)indol-2-ylidene]ethylidene]-1-(2-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESCC1=C(C#N)C(=O)N(CC(C)O)C(=O)/C1=C\C=C1\N(CCOc2ccccc2)c2ccc([N+](=O)[O-])cc2C1(C)C
InChIInChI=1S/C30H30N4O6/c1-19(35)18-33-28(36)23(20(2)24(17-31)29(33)37)11-13-27-30(3,4)25-16-21(34(38)39)10-12-26(25)32(27)14-15-40-22-8-6-5-7-9-22/h5-13,16,19,35H,14-15,18H2,1-4H3/b23-11-,27-13+
InChIKeyKLQBNYZYWCYEBT-PJELIWKHSA-N
MW542.59 g/mol
LogP4.17
Rot. Bonds8

About (5Z)-5-[(2E)-2-[3,3-dimethyl-5-nitro-1-(2-phenoxyethyl)indol-2-ylidene]ethylidene]-1-(2-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile

(5Z)-5-[(2E)-2-[3,3-dimethyl-5-nitro-1-(2-phenoxyethyl)indol-2-ylidene]ethylidene]-1-(2-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 155248210) has the molecular formula C30H30N4O6 and a molecular weight of 542.59 g/mol. Its IUPAC name is (5Z)-5-[(2E)-2-[3,3-dimethyl-5-nitro-1-(2-phenoxyethyl)indol-2-ylidene]ethylidene]-1-(2-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

Compound Name(5Z)-5-[(2E)-2-[3,3-dimethyl-5-nitro-1-(2-phenoxyethyl)indol-2-ylidene]ethylidene]-1-(2-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
PubChem CID155248210
Molecular FormulaC30H30N4O6
Molecular Weight542.59 g/mol
Exact Mass542.22
IUPAC Name(5Z)-5-[(2E)-2-[3,3-dimethyl-5-nitro-1-(2-phenoxyethyl)indol-2-ylidene]ethylidene]-1-(2-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESCC1=C(C#N)C(=O)N(CC(C)O)C(=O)/C1=C\C=C1\N(CCOc2ccccc2)c2ccc([N+](=O)[O-])cc2C1(C)C
InChIInChI=1S/C30H30N4O6/c1-19(35)18-33-28(36)23(20(2)24(17-31)29(33)37)11-13-27-30(3,4)25-16-21(34(38)39)10-12-26(25)32(27)14-15-40-22-8-6-5-7-9-22/h5-13,16,19,35H,14-15,18H2,1-4H3/b23-11-,27-13+
InChIKeyKLQBNYZYWCYEBT-PJELIWKHSA-N
XLogP4.17
TPSA137.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.59
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 (5Z)-5-[(2E)-2-[3,3-dimethyl-5-nitro-1-(2-phenoxyethyl)indol-2-ylidene]ethylidene]-1-(2-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The IUPAC name of (5Z)-5-[(2E)-2-[3,3-dimethyl-5-nitro-1-(2-phenoxyethyl)indol-2-ylidene]ethylidene]-1-(2-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 155248210) is (5Z)-5-[(2E)-2-[3,3-dimethyl-5-nitro-1-(2-phenoxyethyl)indol-2-ylidene]ethylidene]-1-(2-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile.
What is the SMILES notation for (5Z)-5-[(2E)-2-[3,3-dimethyl-5-nitro-1-(2-phenoxyethyl)indol-2-ylidene]ethylidene]-1-(2-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The canonical SMILES for (5Z)-5-[(2E)-2-[3,3-dimethyl-5-nitro-1-(2-phenoxyethyl)indol-2-ylidene]ethylidene]-1-(2-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile is CC1=C(C#N)C(=O)N(CC(C)O)C(=O)/C1=C\C=C1\N(CCOc2ccccc2)c2ccc([N+](=O)[O-])cc2C1(C)C.
What is the InChIKey of (5Z)-5-[(2E)-2-[3,3-dimethyl-5-nitro-1-(2-phenoxyethyl)indol-2-ylidene]ethylidene]-1-(2-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The InChIKey is KLQBNYZYWCYEBT-PJELIWKHSA-N. The full InChI is InChI=1S/C30H30N4O6/c1-19(35)18-33-28(36)23(20(2)24(17-31)29(33)37)11-13-27-30(3,4)25-16-21(34(38)39)10-12-26(25)32(27)14-15-40-22-8-6-5-7-9-22/h5-13,16,19,35H,14-15,18H2,1-4H3/b23-11-,27-13+.
What are the key properties of (5Z)-5-[(2E)-2-[3,3-dimethyl-5-nitro-1-(2-phenoxyethyl)indol-2-ylidene]ethylidene]-1-(2-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile?
(5Z)-5-[(2E)-2-[3,3-dimethyl-5-nitro-1-(2-phenoxyethyl)indol-2-ylidene]ethylidene]-1-(2-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 542.59 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(2E)-2-[3,3-dimethyl-5-nitro-1-(2-phenoxyethyl)indol-2-ylidene]ethylidene]-1-(2-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 155248210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).