(3R)-2'-amino-4-bromo-5,7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile

C18H12BrN3O4 — CID 1202475

IUPAC(3R)-2'-amino-4-bromo-5,7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile
SMILESCc1cc2c(c(=O)o1)[C@]1(C(=O)Nc3ccc(C)c(Br)c31)C(C#N)=C(N)O2
InChIInChI=1S/C18H12BrN3O4/c1-7-3-4-10-12(14(7)19)18(17(24)22-10)9(6-20)15(21)26-11-5-8(2)25-16(23)13(11)18/h3-5H,21H2,1-2H3,(H,22,24)/t18-/m0/s1
InChIKeyJPYJNDSGAPNJFO-SFHVURJKSA-N
MW414.22 g/mol
LogP2.34
Rot. Bonds

About (3R)-2'-amino-4-bromo-5,7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile

(3R)-2'-amino-4-bromo-5,7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile (PubChem CID 1202475) has the molecular formula C18H12BrN3O4 and a molecular weight of 414.22 g/mol. Its IUPAC name is (3R)-2'-amino-4-bromo-5,7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile.

Molecular Properties

Compound Name(3R)-2'-amino-4-bromo-5,7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile
PubChem CID1202475
Molecular FormulaC18H12BrN3O4
Molecular Weight414.22 g/mol
Exact Mass413.00
IUPAC Name(3R)-2'-amino-4-bromo-5,7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile
SMILESCc1cc2c(c(=O)o1)[C@]1(C(=O)Nc3ccc(C)c(Br)c31)C(C#N)=C(N)O2
InChIInChI=1S/C18H12BrN3O4/c1-7-3-4-10-12(14(7)19)18(17(24)22-10)9(6-20)15(21)26-11-5-8(2)25-16(23)13(11)18/h3-5H,21H2,1-2H3,(H,22,24)/t18-/m0/s1
InChIKeyJPYJNDSGAPNJFO-SFHVURJKSA-N
XLogP2.34
TPSA118.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.22
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-2'-amino-6-bromo-5,7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile
CID 1068420
(3R)-2'-amino-4-bromo-5,7',7'-trimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydrochromene]-3'-carbonitrile
CID 1099087
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
(3S)-1-acetyl-2'-amino-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile
CID 2034041
(3R)-1-acetyl-2'-amino-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile
CID 2034042
(3S)-2'-amino-1-[(3,4-dichlorophenyl)methyl]-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile
CID 51566995
methyl 2-[(3S)-2'-amino-3'-cyano-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-1-yl]acetate
CID 1272609
2'-amino-8',9'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile
CID 134834162
(3S)-2'-amino-8',10'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile
CID 98609919
2-methoxyethyl (3S)-2'-amino-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate
CID 39352088
(3R)-2'-amino-6'-ethyl-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile
CID 41031849
(3R)-6'-amino-5-bromo-3'-methyl-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carbonitrile
CID 1035480

Frequently Asked Questions

What is the IUPAC name of (3R)-2'-amino-4-bromo-5,7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile?
The IUPAC name of (3R)-2'-amino-4-bromo-5,7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile (CID 1202475) is (3R)-2'-amino-4-bromo-5,7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile.
What is the SMILES notation for (3R)-2'-amino-4-bromo-5,7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile?
The canonical SMILES for (3R)-2'-amino-4-bromo-5,7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile is Cc1cc2c(c(=O)o1)[C@]1(C(=O)Nc3ccc(C)c(Br)c31)C(C#N)=C(N)O2.
What is the InChIKey of (3R)-2'-amino-4-bromo-5,7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile?
The InChIKey is JPYJNDSGAPNJFO-SFHVURJKSA-N. The full InChI is InChI=1S/C18H12BrN3O4/c1-7-3-4-10-12(14(7)19)18(17(24)22-10)9(6-20)15(21)26-11-5-8(2)25-16(23)13(11)18/h3-5H,21H2,1-2H3,(H,22,24)/t18-/m0/s1.
What are the key properties of (3R)-2'-amino-4-bromo-5,7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile?
(3R)-2'-amino-4-bromo-5,7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile has a molecular weight of 414.22 g/mol, XLogP of 2.34, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2'-amino-4-bromo-5,7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile is sourced from PubChem (CID 1202475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).