2'-amino-5-iodo-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydrochromene]-3'-carbonitrile

C19H16IN3O3 — CID 71553109

IUPAC2'-amino-5-iodo-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydrochromene]-3'-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C21C(=O)Nc2ccc(I)cc21
InChIInChI=1S/C19H16IN3O3/c1-18(2)6-13(24)15-14(7-18)26-16(22)11(8-21)19(15)10-5-9(20)3-4-12(10)23-17(19)25/h3-5H,6-7,22H2,1-2H3,(H,23,25)
InChIKeyYCOMCUGALNVGLQ-UHFFFAOYSA-N
MW461.26 g/mol
LogP2.85
Rot. Bonds

About 2'-amino-5-iodo-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydrochromene]-3'-carbonitrile

2'-amino-5-iodo-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydrochromene]-3'-carbonitrile (PubChem CID 71553109) has the molecular formula C19H16IN3O3 and a molecular weight of 461.26 g/mol. Its IUPAC name is 2'-amino-5-iodo-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydrochromene]-3'-carbonitrile.

Molecular Properties

Compound Name2'-amino-5-iodo-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydrochromene]-3'-carbonitrile
PubChem CID71553109
Molecular FormulaC19H16IN3O3
Molecular Weight461.26 g/mol
Exact Mass461.02
IUPAC Name2'-amino-5-iodo-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydrochromene]-3'-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C21C(=O)Nc2ccc(I)cc21
InChIInChI=1S/C19H16IN3O3/c1-18(2)6-13(24)15-14(7-18)26-16(22)11(8-21)19(15)10-5-9(20)3-4-12(10)23-17(19)25/h3-5H,6-7,22H2,1-2H3,(H,23,25)
InChIKeyYCOMCUGALNVGLQ-UHFFFAOYSA-N
XLogP2.85
TPSA105.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.26
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-2'-amino-4-bromo-5,7',7'-trimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydrochromene]-3'-carbonitrile
CID 1099087
2'-amino-5-(4-methoxyphenyl)-4,7',7'-trimethyl-2,5'-dioxospiro[1H-pyrrole-3,4'-6,8-dihydrochromene]-3'-carbonitrile
CID 137346306
ethyl 2'-amino-5,7',7'-trimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydrochromene]-3'-carboxylate
CID 66557741
ethyl (3R)-2'-amino-5,7',7'-trimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydrochromene]-3'-carboxylate
CID 97038245
2-[(4R)-2-amino-3-cyano-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-1'-yl]acetic acid
CID 27308423
2'-amino-6,7',7',9,11,11-hexamethyl-2,5'-dioxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,4'-6,8-dihydrochromene]-3'-carbonitrile
CID 2968782
(4R)-2-amino-1'-[(4-fluorophenyl)methyl]-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile
CID 27308428
(4S)-4-acetyl-2-amino-4,7,7-trimethyl-5-oxo-6,8-dihydrochromene-3-carbonitrile
CID 95987277
2-amino-7,7-dimethyl-1'-(morpholin-4-ylmethyl)-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile
CID 660924
2-amino-8'-bromo-7,7-dimethyl-5,12'-dioxospiro[6,8-dihydrochromene-4,6'-indolo[2,1-b]quinazoline]-3-carbonitrile
CID 132508898
(3R)-2'-amino-7',7'-dimethyl-2,5'-dioxo-1'-phenylspiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile
CID 7426343
2-amino-1'-benzyl-7,7-dimethyl-5-oxospiro[6,8-dihydrochromene-4,4'-piperidine]-3-carbonitrile
CID 655559

Frequently Asked Questions

What is the IUPAC name of 2'-amino-5-iodo-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydrochromene]-3'-carbonitrile?
The IUPAC name of 2'-amino-5-iodo-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydrochromene]-3'-carbonitrile (CID 71553109) is 2'-amino-5-iodo-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydrochromene]-3'-carbonitrile.
What is the SMILES notation for 2'-amino-5-iodo-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydrochromene]-3'-carbonitrile?
The canonical SMILES for 2'-amino-5-iodo-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydrochromene]-3'-carbonitrile is CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C21C(=O)Nc2ccc(I)cc21.
What is the InChIKey of 2'-amino-5-iodo-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydrochromene]-3'-carbonitrile?
The InChIKey is YCOMCUGALNVGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16IN3O3/c1-18(2)6-13(24)15-14(7-18)26-16(22)11(8-21)19(15)10-5-9(20)3-4-12(10)23-17(19)25/h3-5H,6-7,22H2,1-2H3,(H,23,25).
What are the key properties of 2'-amino-5-iodo-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydrochromene]-3'-carbonitrile?
2'-amino-5-iodo-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydrochromene]-3'-carbonitrile has a molecular weight of 461.26 g/mol, XLogP of 2.85, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-amino-5-iodo-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydrochromene]-3'-carbonitrile is sourced from PubChem (CID 71553109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).