ethyl 2'-amino-1-[(2-chlorophenyl)methyl]-6',7'-dimethyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carboxylate

C27H24ClN3O5 — CID 18886445

IUPACethyl 2'-amino-1-[(2-chlorophenyl)methyl]-6',7'-dimethyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carboxylate
SMILESCCOC(=O)C1=C(N)Oc2cc(C)n(C)c(=O)c2C12C(=O)N(Cc1ccccc1Cl)c1ccccc12
InChIInChI=1S/C27H24ClN3O5/c1-4-35-25(33)22-23(29)36-20-13-15(2)30(3)24(32)21(20)27(22)17-10-6-8-12-19(17)31(26(27)34)14-16-9-5-7-11-18(16)28/h5-13H,4,14,29H2,1-3H3
InChIKeyVDJMIBHESHXJIZ-UHFFFAOYSA-N
MW505.96 g/mol
LogP3.31
Rot. Bonds4

About ethyl 2'-amino-1-[(2-chlorophenyl)methyl]-6',7'-dimethyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carboxylate

ethyl 2'-amino-1-[(2-chlorophenyl)methyl]-6',7'-dimethyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carboxylate (PubChem CID 18886445) has the molecular formula C27H24ClN3O5 and a molecular weight of 505.96 g/mol. Its IUPAC name is ethyl 2'-amino-1-[(2-chlorophenyl)methyl]-6',7'-dimethyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carboxylate.

Molecular Properties

Compound Nameethyl 2'-amino-1-[(2-chlorophenyl)methyl]-6',7'-dimethyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carboxylate
PubChem CID18886445
Molecular FormulaC27H24ClN3O5
Molecular Weight505.96 g/mol
Exact Mass505.14
IUPAC Nameethyl 2'-amino-1-[(2-chlorophenyl)methyl]-6',7'-dimethyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carboxylate
SMILESCCOC(=O)C1=C(N)Oc2cc(C)n(C)c(=O)c2C12C(=O)N(Cc1ccccc1Cl)c1ccccc12
InChIInChI=1S/C27H24ClN3O5/c1-4-35-25(33)22-23(29)36-20-13-15(2)30(3)24(32)21(20)27(22)17-10-6-8-12-19(17)31(26(27)34)14-16-9-5-7-11-18(16)28/h5-13H,4,14,29H2,1-3H3
InChIKeyVDJMIBHESHXJIZ-UHFFFAOYSA-N
XLogP3.31
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.96
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2'-amino-1-[(2-chlorophenyl)methyl]-6',7'-dimethyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carboxylate with MolForge

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Related Compounds

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)-2'-amino-1-[(2-chlorophenyl)methyl]-6',7'-dimethyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile
CID 41194033
methyl 2'-amino-6',7'-dimethyl-2,5'-dioxo-1-propylspiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carboxylate
CID 18886329
ethyl 2'-amino-6',7'-dimethyl-2,5'-dioxo-1-(oxolan-2-ylmethyl)spiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carboxylate
CID 18886439
ethyl 2'-amino-1-(cyclopropylmethyl)-6'-ethyl-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carboxylate
CID 18886458
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
methyl 2'-amino-6'-cyclopropyl-7'-methyl-1-[(2-methylphenyl)methyl]-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carboxylate
CID 18886338
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 2-amino-1'-(2-ethoxy-2-oxoethyl)-7-methyl-2',5-dioxospiro[6H-pyrano[3,2-c]pyridine-4,3'-indole]-3-carboxylate
CID 18886426
ethyl 2-amino-1'-(cyclopropylmethyl)-7-methyl-2',5-dioxospiro[6H-pyrano[3,2-c]pyridine-4,3'-indole]-3-carboxylate
CID 18886428
ethyl (3S)-2'-amino-6'-benzyl-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]pyridine]-3'-carboxylate
CID 51567692
methyl (3R)-6'-amino-1-[(2-chlorophenyl)methyl]-5'-cyano-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
CID 1394756

Frequently Asked Questions

What is the IUPAC name of ethyl 2'-amino-1-[(2-chlorophenyl)methyl]-6',7'-dimethyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carboxylate?
The IUPAC name of ethyl 2'-amino-1-[(2-chlorophenyl)methyl]-6',7'-dimethyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carboxylate (CID 18886445) is ethyl 2'-amino-1-[(2-chlorophenyl)methyl]-6',7'-dimethyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carboxylate.
What is the SMILES notation for ethyl 2'-amino-1-[(2-chlorophenyl)methyl]-6',7'-dimethyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carboxylate?
The canonical SMILES for ethyl 2'-amino-1-[(2-chlorophenyl)methyl]-6',7'-dimethyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carboxylate is CCOC(=O)C1=C(N)Oc2cc(C)n(C)c(=O)c2C12C(=O)N(Cc1ccccc1Cl)c1ccccc12.
What is the InChIKey of ethyl 2'-amino-1-[(2-chlorophenyl)methyl]-6',7'-dimethyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carboxylate?
The InChIKey is VDJMIBHESHXJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O5/c1-4-35-25(33)22-23(29)36-20-13-15(2)30(3)24(32)21(20)27(22)17-10-6-8-12-19(17)31(26(27)34)14-16-9-5-7-11-18(16)28/h5-13H,4,14,29H2,1-3H3.
What are the key properties of ethyl 2'-amino-1-[(2-chlorophenyl)methyl]-6',7'-dimethyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carboxylate?
ethyl 2'-amino-1-[(2-chlorophenyl)methyl]-6',7'-dimethyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carboxylate has a molecular weight of 505.96 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2'-amino-1-[(2-chlorophenyl)methyl]-6',7'-dimethyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carboxylate is sourced from PubChem (CID 18886445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).