2-amino-1-(3-bromophenyl)-1',7,7-trimethyl-2',5-dioxospiro[6,8-dihydroquinoline-4,3'-indole]-3-carbonitrile

C26H23BrN4O2 — CID 23917025

IUPAC2-amino-1-(3-bromophenyl)-1',7,7-trimethyl-2',5-dioxospiro[6,8-dihydroquinoline-4,3'-indole]-3-carbonitrile
SMILESCN1C(=O)C2(C(C#N)=C(N)N(c3cccc(Br)c3)C3=C2C(=O)CC(C)(C)C3)c2ccccc21
InChIInChI=1S/C26H23BrN4O2/c1-25(2)12-20-22(21(32)13-25)26(17-9-4-5-10-19(17)30(3)24(26)33)18(14-28)23(29)31(20)16-8-6-7-15(27)11-16/h4-11H,12-13,29H2,1-3H3
InChIKeyKYSWNGLEZPYUBF-UHFFFAOYSA-N
MW503.40 g/mol
LogP4.52
Rot. Bonds1

About 2-amino-1-(3-bromophenyl)-1',7,7-trimethyl-2',5-dioxospiro[6,8-dihydroquinoline-4,3'-indole]-3-carbonitrile

2-amino-1-(3-bromophenyl)-1',7,7-trimethyl-2',5-dioxospiro[6,8-dihydroquinoline-4,3'-indole]-3-carbonitrile (PubChem CID 23917025) has the molecular formula C26H23BrN4O2 and a molecular weight of 503.40 g/mol. Its IUPAC name is 2-amino-1-(3-bromophenyl)-1',7,7-trimethyl-2',5-dioxospiro[6,8-dihydroquinoline-4,3'-indole]-3-carbonitrile.

Molecular Properties

Compound Name2-amino-1-(3-bromophenyl)-1',7,7-trimethyl-2',5-dioxospiro[6,8-dihydroquinoline-4,3'-indole]-3-carbonitrile
PubChem CID23917025
Molecular FormulaC26H23BrN4O2
Molecular Weight503.40 g/mol
Exact Mass502.10
IUPAC Name2-amino-1-(3-bromophenyl)-1',7,7-trimethyl-2',5-dioxospiro[6,8-dihydroquinoline-4,3'-indole]-3-carbonitrile
SMILESCN1C(=O)C2(C(C#N)=C(N)N(c3cccc(Br)c3)C3=C2C(=O)CC(C)(C)C3)c2ccccc21
InChIInChI=1S/C26H23BrN4O2/c1-25(2)12-20-22(21(32)13-25)26(17-9-4-5-10-19(17)30(3)24(26)33)18(14-28)23(29)31(20)16-8-6-7-15(27)11-16/h4-11H,12-13,29H2,1-3H3
InChIKeyKYSWNGLEZPYUBF-UHFFFAOYSA-N
XLogP4.52
TPSA90.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.40
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3-bromophenyl)-1',7,7-trimethyl-2',5-dioxospiro[6,8-dihydroquinoline-4,3'-indole]-3-carbonitrile?
The IUPAC name of 2-amino-1-(3-bromophenyl)-1',7,7-trimethyl-2',5-dioxospiro[6,8-dihydroquinoline-4,3'-indole]-3-carbonitrile (CID 23917025) is 2-amino-1-(3-bromophenyl)-1',7,7-trimethyl-2',5-dioxospiro[6,8-dihydroquinoline-4,3'-indole]-3-carbonitrile.
What is the SMILES notation for 2-amino-1-(3-bromophenyl)-1',7,7-trimethyl-2',5-dioxospiro[6,8-dihydroquinoline-4,3'-indole]-3-carbonitrile?
The canonical SMILES for 2-amino-1-(3-bromophenyl)-1',7,7-trimethyl-2',5-dioxospiro[6,8-dihydroquinoline-4,3'-indole]-3-carbonitrile is CN1C(=O)C2(C(C#N)=C(N)N(c3cccc(Br)c3)C3=C2C(=O)CC(C)(C)C3)c2ccccc21.
What is the InChIKey of 2-amino-1-(3-bromophenyl)-1',7,7-trimethyl-2',5-dioxospiro[6,8-dihydroquinoline-4,3'-indole]-3-carbonitrile?
The InChIKey is KYSWNGLEZPYUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrN4O2/c1-25(2)12-20-22(21(32)13-25)26(17-9-4-5-10-19(17)30(3)24(26)33)18(14-28)23(29)31(20)16-8-6-7-15(27)11-16/h4-11H,12-13,29H2,1-3H3.
What are the key properties of 2-amino-1-(3-bromophenyl)-1',7,7-trimethyl-2',5-dioxospiro[6,8-dihydroquinoline-4,3'-indole]-3-carbonitrile?
2-amino-1-(3-bromophenyl)-1',7,7-trimethyl-2',5-dioxospiro[6,8-dihydroquinoline-4,3'-indole]-3-carbonitrile has a molecular weight of 503.40 g/mol, XLogP of 4.52, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(3-bromophenyl)-1',7,7-trimethyl-2',5-dioxospiro[6,8-dihydroquinoline-4,3'-indole]-3-carbonitrile is sourced from PubChem (CID 23917025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).