methyl 6'-amino-5-bromo-5'-cyano-1-ethyl-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate

C20H18BrN3O6 — CID 17273084

IUPACmethyl 6'-amino-5-bromo-5'-cyano-1-ethyl-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
SMILESCCN1C(=O)C2(C(C#N)=C(N)OC(CC(=O)OC)=C2C(=O)OC)c2cc(Br)ccc21
InChIInChI=1S/C20H18BrN3O6/c1-4-24-13-6-5-10(21)7-11(13)20(19(24)27)12(9-22)17(23)30-14(8-15(25)28-2)16(20)18(26)29-3/h5-7H,4,8,23H2,1-3H3
InChIKeyZXPAJTXMMDDKTH-UHFFFAOYSA-N
MW476.28 g/mol
LogP1.77
Rot. Bonds4

About methyl 6'-amino-5-bromo-5'-cyano-1-ethyl-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate

methyl 6'-amino-5-bromo-5'-cyano-1-ethyl-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate (PubChem CID 17273084) has the molecular formula C20H18BrN3O6 and a molecular weight of 476.28 g/mol. Its IUPAC name is methyl 6'-amino-5-bromo-5'-cyano-1-ethyl-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate.

Molecular Properties

Compound Namemethyl 6'-amino-5-bromo-5'-cyano-1-ethyl-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
PubChem CID17273084
Molecular FormulaC20H18BrN3O6
Molecular Weight476.28 g/mol
Exact Mass475.04
IUPAC Namemethyl 6'-amino-5-bromo-5'-cyano-1-ethyl-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
SMILESCCN1C(=O)C2(C(C#N)=C(N)OC(CC(=O)OC)=C2C(=O)OC)c2cc(Br)ccc21
InChIInChI=1S/C20H18BrN3O6/c1-4-24-13-6-5-10(21)7-11(13)20(19(24)27)12(9-22)17(23)30-14(8-15(25)28-2)16(20)18(26)29-3/h5-7H,4,8,23H2,1-3H3
InChIKeyZXPAJTXMMDDKTH-UHFFFAOYSA-N
XLogP1.77
TPSA131.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.28
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 6'-amino-5-bromo-5'-cyano-1-ethyl-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate with MolForge

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Related Compounds

methyl 6'-amino-5-bromo-5'-cyano-2'-(2-methoxy-2-oxoethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
CID 17273117
methyl 6'-amino-5-bromo-5'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
CID 4887303
3-O'-methyl 5-O'-prop-2-enyl 2'-amino-5-bromo-1-ethyl-6'-methyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CID 17273108
methyl (3R)-6'-amino-5'-cyano-5-fluoro-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 7242285
ethyl 6'-amino-5-bromo-5'-cyano-2'-ethyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 2841017
methyl (3R)-6'-amino-5-bromo-5'-cyano-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 1035479
ethyl (3R)-6'-amino-5'-cyano-1-ethyl-2-oxo-2'-phenylspiro[indole-3,4'-pyran]-3'-carboxylate
CID 7347040
methyl (4R)-2-amino-3-cyano-1'-(2-methoxy-2-oxoethyl)-2'-methyl-5'-oxospiro[chromene-4,4'-pyrrole]-3'-carboxylate
CID 7266564
ethyl (3R)-6'-amino-5-bromo-5'-cyano-2-oxo-2'-propylspiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 1378263
methyl (3R)-6'-amino-1-[(2-chlorophenyl)methyl]-5'-cyano-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
CID 1394756
methyl (3S)-6'-amino-5'-cyano-2'-ethyl-7-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 7311052
propan-2-yl (3R)-6'-amino-1-[(3-bromophenyl)methyl]-5'-cyano-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
CID 92652286

Frequently Asked Questions

What is the IUPAC name of methyl 6'-amino-5-bromo-5'-cyano-1-ethyl-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate?
The IUPAC name of methyl 6'-amino-5-bromo-5'-cyano-1-ethyl-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate (CID 17273084) is methyl 6'-amino-5-bromo-5'-cyano-1-ethyl-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate.
What is the SMILES notation for methyl 6'-amino-5-bromo-5'-cyano-1-ethyl-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate?
The canonical SMILES for methyl 6'-amino-5-bromo-5'-cyano-1-ethyl-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate is CCN1C(=O)C2(C(C#N)=C(N)OC(CC(=O)OC)=C2C(=O)OC)c2cc(Br)ccc21.
What is the InChIKey of methyl 6'-amino-5-bromo-5'-cyano-1-ethyl-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate?
The InChIKey is ZXPAJTXMMDDKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O6/c1-4-24-13-6-5-10(21)7-11(13)20(19(24)27)12(9-22)17(23)30-14(8-15(25)28-2)16(20)18(26)29-3/h5-7H,4,8,23H2,1-3H3.
What are the key properties of methyl 6'-amino-5-bromo-5'-cyano-1-ethyl-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate?
methyl 6'-amino-5-bromo-5'-cyano-1-ethyl-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate has a molecular weight of 476.28 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6'-amino-5-bromo-5'-cyano-1-ethyl-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate is sourced from PubChem (CID 17273084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).