2-amino-1-(2-chlorophenyl)-2',5-dioxo-1'-prop-2-enylspiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile

C26H21ClN4O2 — CID 6496485

IUPAC2-amino-1-(2-chlorophenyl)-2',5-dioxo-1'-prop-2-enylspiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile
SMILESC=CCN1C(=O)C2(C(C#N)=C(N)N(c3ccccc3Cl)C3=C2C(=O)CCC3)c2ccccc21
InChIInChI=1S/C26H21ClN4O2/c1-2-14-30-19-10-5-3-8-16(19)26(25(30)33)17(15-28)24(29)31(20-11-6-4-9-18(20)27)21-12-7-13-22(32)23(21)26/h2-6,8-11H,1,7,12-14,29H2
InChIKeyXCQYIGQKNWIKTM-UHFFFAOYSA-N
MW456.93 g/mol
LogP4.33
Rot. Bonds3

About 2-amino-1-(2-chlorophenyl)-2',5-dioxo-1'-prop-2-enylspiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile

2-amino-1-(2-chlorophenyl)-2',5-dioxo-1'-prop-2-enylspiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile (PubChem CID 6496485) has the molecular formula C26H21ClN4O2 and a molecular weight of 456.93 g/mol. Its IUPAC name is 2-amino-1-(2-chlorophenyl)-2',5-dioxo-1'-prop-2-enylspiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile.

Molecular Properties

Compound Name2-amino-1-(2-chlorophenyl)-2',5-dioxo-1'-prop-2-enylspiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile
PubChem CID6496485
Molecular FormulaC26H21ClN4O2
Molecular Weight456.93 g/mol
Exact Mass456.14
IUPAC Name2-amino-1-(2-chlorophenyl)-2',5-dioxo-1'-prop-2-enylspiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile
SMILESC=CCN1C(=O)C2(C(C#N)=C(N)N(c3ccccc3Cl)C3=C2C(=O)CCC3)c2ccccc21
InChIInChI=1S/C26H21ClN4O2/c1-2-14-30-19-10-5-3-8-16(19)26(25(30)33)17(15-28)24(29)31(20-11-6-4-9-18(20)27)21-12-7-13-22(32)23(21)26/h2-6,8-11H,1,7,12-14,29H2
InChIKeyXCQYIGQKNWIKTM-UHFFFAOYSA-N
XLogP4.33
TPSA90.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.93
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(2-chlorophenyl)-2',5-dioxo-1'-prop-2-enylspiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile?
The IUPAC name of 2-amino-1-(2-chlorophenyl)-2',5-dioxo-1'-prop-2-enylspiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile (CID 6496485) is 2-amino-1-(2-chlorophenyl)-2',5-dioxo-1'-prop-2-enylspiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile.
What is the SMILES notation for 2-amino-1-(2-chlorophenyl)-2',5-dioxo-1'-prop-2-enylspiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile?
The canonical SMILES for 2-amino-1-(2-chlorophenyl)-2',5-dioxo-1'-prop-2-enylspiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile is C=CCN1C(=O)C2(C(C#N)=C(N)N(c3ccccc3Cl)C3=C2C(=O)CCC3)c2ccccc21.
What is the InChIKey of 2-amino-1-(2-chlorophenyl)-2',5-dioxo-1'-prop-2-enylspiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile?
The InChIKey is XCQYIGQKNWIKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN4O2/c1-2-14-30-19-10-5-3-8-16(19)26(25(30)33)17(15-28)24(29)31(20-11-6-4-9-18(20)27)21-12-7-13-22(32)23(21)26/h2-6,8-11H,1,7,12-14,29H2.
What are the key properties of 2-amino-1-(2-chlorophenyl)-2',5-dioxo-1'-prop-2-enylspiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile?
2-amino-1-(2-chlorophenyl)-2',5-dioxo-1'-prop-2-enylspiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile has a molecular weight of 456.93 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(2-chlorophenyl)-2',5-dioxo-1'-prop-2-enylspiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile is sourced from PubChem (CID 6496485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).