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

C23H18ClN3O4 — CID 1394756

IUPACmethyl (3R)-6'-amino-1-[(2-chlorophenyl)methyl]-5'-cyano-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
SMILESCOC(=O)C1=C(C)OC(N)=C(C#N)[C@@]12C(=O)N(Cc1ccccc1Cl)c1ccccc12
InChIInChI=1S/C23H18ClN3O4/c1-13-19(21(28)30-2)23(16(11-25)20(26)31-13)15-8-4-6-10-18(15)27(22(23)29)12-14-7-3-5-9-17(14)24/h3-10H,12,26H2,1-2H3/t23-/m1/s1
InChIKeyDHIIETZNRLEJBM-HSZRJFAPSA-N
MW435.87 g/mol
LogP3.30
Rot. Bonds3

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

methyl (3R)-6'-amino-1-[(2-chlorophenyl)methyl]-5'-cyano-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate (PubChem CID 1394756) has the molecular formula C23H18ClN3O4 and a molecular weight of 435.87 g/mol. Its IUPAC name is methyl (3R)-6'-amino-1-[(2-chlorophenyl)methyl]-5'-cyano-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-6'-amino-1-[(2-chlorophenyl)methyl]-5'-cyano-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
PubChem CID1394756
Molecular FormulaC23H18ClN3O4
Molecular Weight435.87 g/mol
Exact Mass435.10
IUPAC Namemethyl (3R)-6'-amino-1-[(2-chlorophenyl)methyl]-5'-cyano-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
SMILESCOC(=O)C1=C(C)OC(N)=C(C#N)[C@@]12C(=O)N(Cc1ccccc1Cl)c1ccccc12
InChIInChI=1S/C23H18ClN3O4/c1-13-19(21(28)30-2)23(16(11-25)20(26)31-13)15-8-4-6-10-18(15)27(22(23)29)12-14-7-3-5-9-17(14)24/h3-10H,12,26H2,1-2H3/t23-/m1/s1
InChIKeyDHIIETZNRLEJBM-HSZRJFAPSA-N
XLogP3.30
TPSA105.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.87
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (4S)-6-amino-1'-[(2-chlorophenyl)methyl]-3-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate
CID 1395745
(3S)-2'-amino-1-[(2-chlorophenyl)methyl]-6',7'-dimethyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile
CID 41194033
2-methoxyethyl 6'-amino-5'-cyano-2'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,4'-pyran]-3'-carboxylate
CID 3711505
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
propan-2-yl (3R)-6'-amino-1-[(3-bromophenyl)methyl]-5'-cyano-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
CID 92652286
methyl 6-amino-1'-[(2-chlorophenyl)methyl]-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate
CID 3886080
ethyl (3R)-6'-amino-5'-cyano-1-ethyl-2-oxo-2'-phenylspiro[indole-3,4'-pyran]-3'-carboxylate
CID 7347040
benzyl 6'-amino-5'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
CID 3156116
methyl (4R)-2-amino-3-cyano-1'-(2-methoxy-2-oxoethyl)-2'-methyl-5'-oxospiro[chromene-4,4'-pyrrole]-3'-carboxylate
CID 7266564
ethyl (4R)-2-amino-1'-[(2-chlorophenyl)methyl]-7-methyl-2',5-dioxospiro[6H-pyrano[3,2-c]pyridine-4,3'-indole]-3-carboxylate
CID 41193985
(3S)-6'-amino-1-[(2-chlorophenyl)methyl]-2-oxo-1'-phenyl-3'-propylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile
CID 2004459
methyl 6'-amino-5-bromo-5'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
CID 4887303

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-6'-amino-1-[(2-chlorophenyl)methyl]-5'-cyano-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate?
The IUPAC name of methyl (3R)-6'-amino-1-[(2-chlorophenyl)methyl]-5'-cyano-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate (CID 1394756) is methyl (3R)-6'-amino-1-[(2-chlorophenyl)methyl]-5'-cyano-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate.
What is the SMILES notation for methyl (3R)-6'-amino-1-[(2-chlorophenyl)methyl]-5'-cyano-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate?
The canonical SMILES for methyl (3R)-6'-amino-1-[(2-chlorophenyl)methyl]-5'-cyano-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate is COC(=O)C1=C(C)OC(N)=C(C#N)[C@@]12C(=O)N(Cc1ccccc1Cl)c1ccccc12.
What is the InChIKey of methyl (3R)-6'-amino-1-[(2-chlorophenyl)methyl]-5'-cyano-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate?
The InChIKey is DHIIETZNRLEJBM-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H18ClN3O4/c1-13-19(21(28)30-2)23(16(11-25)20(26)31-13)15-8-4-6-10-18(15)27(22(23)29)12-14-7-3-5-9-17(14)24/h3-10H,12,26H2,1-2H3/t23-/m1/s1.
What are the key properties of methyl (3R)-6'-amino-1-[(2-chlorophenyl)methyl]-5'-cyano-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate?
methyl (3R)-6'-amino-1-[(2-chlorophenyl)methyl]-5'-cyano-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate has a molecular weight of 435.87 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-6'-amino-1-[(2-chlorophenyl)methyl]-5'-cyano-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate is sourced from PubChem (CID 1394756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).