(3R)-2'-amino-4-bromo-5,7',7'-trimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydrochromene]-3'-carbonitrile

C20H18BrN3O3 — CID 1099087

IUPAC(3R)-2'-amino-4-bromo-5,7',7'-trimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydrochromene]-3'-carbonitrile
SMILESCc1ccc2c(c1Br)[C@@]1(C(=O)N2)C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C20H18BrN3O3/c1-9-4-5-11-14(16(9)21)20(18(26)24-11)10(8-22)17(23)27-13-7-19(2,3)6-12(25)15(13)20/h4-5H,6-7,23H2,1-3H3,(H,24,26)/t20-/m0/s1
InChIKeyICIYYQMWOLCAFZ-FQEVSTJZSA-N
MW428.29 g/mol
LogP3.31
Rot. Bonds

About (3R)-2'-amino-4-bromo-5,7',7'-trimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydrochromene]-3'-carbonitrile

(3R)-2'-amino-4-bromo-5,7',7'-trimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydrochromene]-3'-carbonitrile (PubChem CID 1099087) has the molecular formula C20H18BrN3O3 and a molecular weight of 428.29 g/mol. Its IUPAC name is (3R)-2'-amino-4-bromo-5,7',7'-trimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydrochromene]-3'-carbonitrile.

Molecular Properties

Compound Name(3R)-2'-amino-4-bromo-5,7',7'-trimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydrochromene]-3'-carbonitrile
PubChem CID1099087
Molecular FormulaC20H18BrN3O3
Molecular Weight428.29 g/mol
Exact Mass427.05
IUPAC Name(3R)-2'-amino-4-bromo-5,7',7'-trimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydrochromene]-3'-carbonitrile
SMILESCc1ccc2c(c1Br)[C@@]1(C(=O)N2)C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C20H18BrN3O3/c1-9-4-5-11-14(16(9)21)20(18(26)24-11)10(8-22)17(23)27-13-7-19(2,3)6-12(25)15(13)20/h4-5H,6-7,23H2,1-3H3,(H,24,26)/t20-/m0/s1
InChIKeyICIYYQMWOLCAFZ-FQEVSTJZSA-N
XLogP3.31
TPSA105.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.29
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2'-amino-5-iodo-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydrochromene]-3'-carbonitrile
CID 71553109
(3R)-2'-amino-4-bromo-5,7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile
CID 1202475
2'-amino-5-(4-methoxyphenyl)-4,7',7'-trimethyl-2,5'-dioxospiro[1H-pyrrole-3,4'-6,8-dihydrochromene]-3'-carbonitrile
CID 137346306
2-[(4R)-2-amino-3-cyano-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-1'-yl]acetic acid
CID 27308423
(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
6'-amino-4-bromo-3'-(3,4-dimethoxyphenyl)-5-methyl-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carbonitrile
CID 3652036
2-amino-8'-bromo-7,7-dimethyl-5,12'-dioxospiro[6,8-dihydrochromene-4,6'-indolo[2,1-b]quinazoline]-3-carbonitrile
CID 132508898
2-amino-7,7-dimethyl-1'-(morpholin-4-ylmethyl)-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile
CID 660924
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
ethyl (3R)-2'-amino-5,7',7'-trimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydrochromene]-3'-carboxylate
CID 97038245
ethyl 2'-amino-5,7',7'-trimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydrochromene]-3'-carboxylate
CID 66557741

Frequently Asked Questions

What is the IUPAC name of (3R)-2'-amino-4-bromo-5,7',7'-trimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydrochromene]-3'-carbonitrile?
The IUPAC name of (3R)-2'-amino-4-bromo-5,7',7'-trimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydrochromene]-3'-carbonitrile (CID 1099087) is (3R)-2'-amino-4-bromo-5,7',7'-trimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydrochromene]-3'-carbonitrile.
What is the SMILES notation for (3R)-2'-amino-4-bromo-5,7',7'-trimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydrochromene]-3'-carbonitrile?
The canonical SMILES for (3R)-2'-amino-4-bromo-5,7',7'-trimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydrochromene]-3'-carbonitrile is Cc1ccc2c(c1Br)[C@@]1(C(=O)N2)C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2.
What is the InChIKey of (3R)-2'-amino-4-bromo-5,7',7'-trimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydrochromene]-3'-carbonitrile?
The InChIKey is ICIYYQMWOLCAFZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H18BrN3O3/c1-9-4-5-11-14(16(9)21)20(18(26)24-11)10(8-22)17(23)27-13-7-19(2,3)6-12(25)15(13)20/h4-5H,6-7,23H2,1-3H3,(H,24,26)/t20-/m0/s1.
What are the key properties of (3R)-2'-amino-4-bromo-5,7',7'-trimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydrochromene]-3'-carbonitrile?
(3R)-2'-amino-4-bromo-5,7',7'-trimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydrochromene]-3'-carbonitrile has a molecular weight of 428.29 g/mol, XLogP of 3.31, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2'-amino-4-bromo-5,7',7'-trimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydrochromene]-3'-carbonitrile is sourced from PubChem (CID 1099087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).