1'-ethyl-1-(2-methyl-5-nitrophenyl)-2',5-dioxo-2-pyrrol-1-ylspiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile

C30H25N5O4 — CID 5300548

IUPAC1'-ethyl-1-(2-methyl-5-nitrophenyl)-2',5-dioxo-2-pyrrol-1-ylspiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile
SMILESCCN1C(=O)C2(C(C#N)=C(n3cccc3)N(c3cc([N+](=O)[O-])ccc3C)C3=C2C(=O)CCC3)c2ccccc21
InChIInChI=1S/C30H25N5O4/c1-3-33-23-10-5-4-9-21(23)30(29(33)37)22(18-31)28(32-15-6-7-16-32)34(24-11-8-12-26(36)27(24)30)25-17-20(35(38)39)14-13-19(25)2/h4-7,9-10,13-17H,3,8,11-12H2,1-2H3
InChIKeyACWKTFVQPWSACH-UHFFFAOYSA-N
MW519.56 g/mol
LogP5.23
Rot. Bonds4

About 1'-ethyl-1-(2-methyl-5-nitrophenyl)-2',5-dioxo-2-pyrrol-1-ylspiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile

1'-ethyl-1-(2-methyl-5-nitrophenyl)-2',5-dioxo-2-pyrrol-1-ylspiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile (PubChem CID 5300548) has the molecular formula C30H25N5O4 and a molecular weight of 519.56 g/mol. Its IUPAC name is 1'-ethyl-1-(2-methyl-5-nitrophenyl)-2',5-dioxo-2-pyrrol-1-ylspiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile.

Molecular Properties

Compound Name1'-ethyl-1-(2-methyl-5-nitrophenyl)-2',5-dioxo-2-pyrrol-1-ylspiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile
PubChem CID5300548
Molecular FormulaC30H25N5O4
Molecular Weight519.56 g/mol
Exact Mass519.19
IUPAC Name1'-ethyl-1-(2-methyl-5-nitrophenyl)-2',5-dioxo-2-pyrrol-1-ylspiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile
SMILESCCN1C(=O)C2(C(C#N)=C(n3cccc3)N(c3cc([N+](=O)[O-])ccc3C)C3=C2C(=O)CCC3)c2ccccc21
InChIInChI=1S/C30H25N5O4/c1-3-33-23-10-5-4-9-21(23)30(29(33)37)22(18-31)28(32-15-6-7-16-32)34(24-11-8-12-26(36)27(24)30)25-17-20(35(38)39)14-13-19(25)2/h4-7,9-10,13-17H,3,8,11-12H2,1-2H3
InChIKeyACWKTFVQPWSACH-UHFFFAOYSA-N
XLogP5.23
TPSA112.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.56
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1'-ethyl-1-(2-methyl-5-nitrophenyl)-2',5-dioxo-2-pyrrol-1-ylspiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile?
The IUPAC name of 1'-ethyl-1-(2-methyl-5-nitrophenyl)-2',5-dioxo-2-pyrrol-1-ylspiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile (CID 5300548) is 1'-ethyl-1-(2-methyl-5-nitrophenyl)-2',5-dioxo-2-pyrrol-1-ylspiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile.
What is the SMILES notation for 1'-ethyl-1-(2-methyl-5-nitrophenyl)-2',5-dioxo-2-pyrrol-1-ylspiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile?
The canonical SMILES for 1'-ethyl-1-(2-methyl-5-nitrophenyl)-2',5-dioxo-2-pyrrol-1-ylspiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile is CCN1C(=O)C2(C(C#N)=C(n3cccc3)N(c3cc([N+](=O)[O-])ccc3C)C3=C2C(=O)CCC3)c2ccccc21.
What is the InChIKey of 1'-ethyl-1-(2-methyl-5-nitrophenyl)-2',5-dioxo-2-pyrrol-1-ylspiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile?
The InChIKey is ACWKTFVQPWSACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N5O4/c1-3-33-23-10-5-4-9-21(23)30(29(33)37)22(18-31)28(32-15-6-7-16-32)34(24-11-8-12-26(36)27(24)30)25-17-20(35(38)39)14-13-19(25)2/h4-7,9-10,13-17H,3,8,11-12H2,1-2H3.
What are the key properties of 1'-ethyl-1-(2-methyl-5-nitrophenyl)-2',5-dioxo-2-pyrrol-1-ylspiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile?
1'-ethyl-1-(2-methyl-5-nitrophenyl)-2',5-dioxo-2-pyrrol-1-ylspiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile has a molecular weight of 519.56 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-ethyl-1-(2-methyl-5-nitrophenyl)-2',5-dioxo-2-pyrrol-1-ylspiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile is sourced from PubChem (CID 5300548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).