propan-2-yl (3R)-6'-amino-1-[(3-bromophenyl)methyl]-5'-cyano-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate

C25H22BrN3O4 — CID 92652286

IUPACpropan-2-yl (3R)-6'-amino-1-[(3-bromophenyl)methyl]-5'-cyano-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
SMILESCC1=C(C(=O)OC(C)C)[C@]2(C(=O)N(Cc3cccc(Br)c3)c3ccccc32)C(C#N)=C(N)O1
InChIInChI=1S/C25H22BrN3O4/c1-14(2)32-23(30)21-15(3)33-22(28)19(12-27)25(21)18-9-4-5-10-20(18)29(24(25)31)13-16-7-6-8-17(26)11-16/h4-11,14H,13,28H2,1-3H3/t25-/m1/s1
InChIKeyNGIKLGRCMISZLU-RUZDIDTESA-N
MW508.37 g/mol
LogP4.18
Rot. Bonds4

About propan-2-yl (3R)-6'-amino-1-[(3-bromophenyl)methyl]-5'-cyano-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate

propan-2-yl (3R)-6'-amino-1-[(3-bromophenyl)methyl]-5'-cyano-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate (PubChem CID 92652286) has the molecular formula C25H22BrN3O4 and a molecular weight of 508.37 g/mol. Its IUPAC name is propan-2-yl (3R)-6'-amino-1-[(3-bromophenyl)methyl]-5'-cyano-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (3R)-6'-amino-1-[(3-bromophenyl)methyl]-5'-cyano-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
PubChem CID92652286
Molecular FormulaC25H22BrN3O4
Molecular Weight508.37 g/mol
Exact Mass507.08
IUPAC Namepropan-2-yl (3R)-6'-amino-1-[(3-bromophenyl)methyl]-5'-cyano-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
SMILESCC1=C(C(=O)OC(C)C)[C@]2(C(=O)N(Cc3cccc(Br)c3)c3ccccc32)C(C#N)=C(N)O1
InChIInChI=1S/C25H22BrN3O4/c1-14(2)32-23(30)21-15(3)33-22(28)19(12-27)25(21)18-9-4-5-10-20(18)29(24(25)31)13-16-7-6-8-17(26)11-16/h4-11,14H,13,28H2,1-3H3/t25-/m1/s1
InChIKeyNGIKLGRCMISZLU-RUZDIDTESA-N
XLogP4.18
TPSA105.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.37
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (3R)-6'-amino-1-[(2-chlorophenyl)methyl]-5'-cyano-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
CID 1394756
benzyl 6'-amino-5'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
CID 3156116
ethyl 6'-amino-5'-cyano-2'-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
CID 17273129
2-methoxyethyl 6'-amino-5'-cyano-2'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,4'-pyran]-3'-carboxylate
CID 3711505
6-amino-3-methyl-1'-[(3-methylphenyl)methyl]-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 23475422
2-amino-7-methyl-1'-[(4-methylphenyl)methyl]-2',5-dioxospiro[6H-pyrano[3,2-c]pyridine-4,3'-indole]-3-carbonitrile
CID 18886476
ethyl (3R)-6'-amino-5'-cyano-1-ethyl-2-oxo-2'-phenylspiro[indole-3,4'-pyran]-3'-carboxylate
CID 7347040
methyl 6'-amino-5-bromo-5'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
CID 4887303
propan-2-yl 2-amino-3-cyano-1',2'-dimethyl-5'-oxospiro[chromene-4,4'-pyrrole]-3'-carboxylate
CID 3159133
2-amino-7-methyl-1'-(2-methylpropyl)-2',5-dioxospiro[6H-pyrano[3,2-c]pyridine-4,3'-indole]-3-carbonitrile
CID 18886471
3-O'-butyl 5-O'-propan-2-yl 2'-amino-1-(2-ethoxy-2-oxoethyl)-6'-methyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CID 3361867
(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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3R)-6'-amino-1-[(3-bromophenyl)methyl]-5'-cyano-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate?
The IUPAC name of propan-2-yl (3R)-6'-amino-1-[(3-bromophenyl)methyl]-5'-cyano-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate (CID 92652286) is propan-2-yl (3R)-6'-amino-1-[(3-bromophenyl)methyl]-5'-cyano-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate.
What is the SMILES notation for propan-2-yl (3R)-6'-amino-1-[(3-bromophenyl)methyl]-5'-cyano-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate?
The canonical SMILES for propan-2-yl (3R)-6'-amino-1-[(3-bromophenyl)methyl]-5'-cyano-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate is CC1=C(C(=O)OC(C)C)[C@]2(C(=O)N(Cc3cccc(Br)c3)c3ccccc32)C(C#N)=C(N)O1.
What is the InChIKey of propan-2-yl (3R)-6'-amino-1-[(3-bromophenyl)methyl]-5'-cyano-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate?
The InChIKey is NGIKLGRCMISZLU-RUZDIDTESA-N. The full InChI is InChI=1S/C25H22BrN3O4/c1-14(2)32-23(30)21-15(3)33-22(28)19(12-27)25(21)18-9-4-5-10-20(18)29(24(25)31)13-16-7-6-8-17(26)11-16/h4-11,14H,13,28H2,1-3H3/t25-/m1/s1.
What are the key properties of propan-2-yl (3R)-6'-amino-1-[(3-bromophenyl)methyl]-5'-cyano-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate?
propan-2-yl (3R)-6'-amino-1-[(3-bromophenyl)methyl]-5'-cyano-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate has a molecular weight of 508.37 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3R)-6'-amino-1-[(3-bromophenyl)methyl]-5'-cyano-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate is sourced from PubChem (CID 92652286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).