ethyl (4S,7S)-2-amino-7-(3-chlorophenyl)-1'-methyl-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate

C26H23ClN2O5 — CID 41455781

IUPACethyl (4S,7S)-2-amino-7-(3-chlorophenyl)-1'-methyl-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate
SMILESCCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3cccc(Cl)c3)C2)[C@]12C(=O)N(C)c1ccccc12
InChIInChI=1S/C26H23ClN2O5/c1-3-33-24(31)22-23(28)34-20-13-15(14-7-6-8-16(27)11-14)12-19(30)21(20)26(22)17-9-4-5-10-18(17)29(2)25(26)32/h4-11,15H,3,12-13,28H2,1-2H3/t15-,26+/m1/s1
InChIKeyURQHXTQMBDYFNQ-WZQKQDCOSA-N
MW478.93 g/mol
LogP3.72
Rot. Bonds3

About ethyl (4S,7S)-2-amino-7-(3-chlorophenyl)-1'-methyl-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate

ethyl (4S,7S)-2-amino-7-(3-chlorophenyl)-1'-methyl-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate (PubChem CID 41455781) has the molecular formula C26H23ClN2O5 and a molecular weight of 478.93 g/mol. Its IUPAC name is ethyl (4S,7S)-2-amino-7-(3-chlorophenyl)-1'-methyl-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate.

Molecular Properties

Compound Nameethyl (4S,7S)-2-amino-7-(3-chlorophenyl)-1'-methyl-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate
PubChem CID41455781
Molecular FormulaC26H23ClN2O5
Molecular Weight478.93 g/mol
Exact Mass478.13
IUPAC Nameethyl (4S,7S)-2-amino-7-(3-chlorophenyl)-1'-methyl-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate
SMILESCCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3cccc(Cl)c3)C2)[C@]12C(=O)N(C)c1ccccc12
InChIInChI=1S/C26H23ClN2O5/c1-3-33-24(31)22-23(28)34-20-13-15(14-7-6-8-16(27)11-14)12-19(30)21(20)26(22)17-9-4-5-10-18(17)29(2)25(26)32/h4-11,15H,3,12-13,28H2,1-2H3/t15-,26+/m1/s1
InChIKeyURQHXTQMBDYFNQ-WZQKQDCOSA-N
XLogP3.72
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.93
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (4S,7S)-2-amino-7-(3-chlorophenyl)-1'-methyl-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate with MolForge

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Related Compounds

ethyl 2-amino-7-(4-methoxyphenyl)-1'-methyl-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate
CID 6496903
ethyl (4S,7R)-2-amino-7-(furan-2-yl)-1'-(3-methylbutyl)-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate
CID 29111843
ethyl (3R,7'R)-2'-amino-7'-(3,4-dimethoxyphenyl)-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-chromene]-3'-carboxylate
CID 40977878
ethyl (3R)-5'-acetyl-2'-amino-1,6'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
CID 1215544
5-O'-ethyl 3-O'-methyl (3R)-2'-amino-1,6'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CID 1215547
ethyl (4R)-1'-acetyl-2-amino-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate
CID 41452982
ethyl (4R)-2-amino-1'-(2-ethoxy-2-oxoethyl)-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate
CID 1418012
ethyl (4S)-2-amino-1'-(2-methylpropyl)-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate
CID 41281698
ethyl 6-amino-3-tert-butyl-1'-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate
CID 23475401
ethyl (4S)-2-amino-1'-[(4-fluorophenyl)methyl]-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carboxylate
CID 34313956
ethyl (4R)-2-amino-1'-[(4-fluorophenyl)methyl]-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carboxylate
CID 34313952
ethyl (3S,7'S)-2'-amino-5-bromo-7'-(furan-2-yl)-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-chromene]-3'-carboxylate
CID 41281732

Frequently Asked Questions

What is the IUPAC name of ethyl (4S,7S)-2-amino-7-(3-chlorophenyl)-1'-methyl-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate?
The IUPAC name of ethyl (4S,7S)-2-amino-7-(3-chlorophenyl)-1'-methyl-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate (CID 41455781) is ethyl (4S,7S)-2-amino-7-(3-chlorophenyl)-1'-methyl-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate.
What is the SMILES notation for ethyl (4S,7S)-2-amino-7-(3-chlorophenyl)-1'-methyl-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate?
The canonical SMILES for ethyl (4S,7S)-2-amino-7-(3-chlorophenyl)-1'-methyl-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate is CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3cccc(Cl)c3)C2)[C@]12C(=O)N(C)c1ccccc12.
What is the InChIKey of ethyl (4S,7S)-2-amino-7-(3-chlorophenyl)-1'-methyl-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate?
The InChIKey is URQHXTQMBDYFNQ-WZQKQDCOSA-N. The full InChI is InChI=1S/C26H23ClN2O5/c1-3-33-24(31)22-23(28)34-20-13-15(14-7-6-8-16(27)11-14)12-19(30)21(20)26(22)17-9-4-5-10-18(17)29(2)25(26)32/h4-11,15H,3,12-13,28H2,1-2H3/t15-,26+/m1/s1.
What are the key properties of ethyl (4S,7S)-2-amino-7-(3-chlorophenyl)-1'-methyl-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate?
ethyl (4S,7S)-2-amino-7-(3-chlorophenyl)-1'-methyl-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate has a molecular weight of 478.93 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,7S)-2-amino-7-(3-chlorophenyl)-1'-methyl-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate is sourced from PubChem (CID 41455781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).