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

C27H26N2O7 — CID 40977878

IUPACethyl (3R,7'R)-2'-amino-7'-(3,4-dimethoxyphenyl)-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-chromene]-3'-carboxylate
SMILESCCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C27H26N2O7/c1-4-35-25(31)23-24(28)36-21-13-15(14-9-10-19(33-2)20(12-14)34-3)11-18(30)22(21)27(23)16-7-5-6-8-17(16)29-26(27)32/h5-10,12,15H,4,11,13,28H2,1-3H3,(H,29,32)/t15-,27+/m0/s1
InChIKeyBUPYECCNEBEBNK-KUNJGFBQSA-N
MW490.51 g/mol
LogP3.06
Rot. Bonds5

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

ethyl (3R,7'R)-2'-amino-7'-(3,4-dimethoxyphenyl)-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-chromene]-3'-carboxylate (PubChem CID 40977878) has the molecular formula C27H26N2O7 and a molecular weight of 490.51 g/mol. Its IUPAC name is ethyl (3R,7'R)-2'-amino-7'-(3,4-dimethoxyphenyl)-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-chromene]-3'-carboxylate.

Molecular Properties

Compound Nameethyl (3R,7'R)-2'-amino-7'-(3,4-dimethoxyphenyl)-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-chromene]-3'-carboxylate
PubChem CID40977878
Molecular FormulaC27H26N2O7
Molecular Weight490.51 g/mol
Exact Mass490.17
IUPAC Nameethyl (3R,7'R)-2'-amino-7'-(3,4-dimethoxyphenyl)-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-chromene]-3'-carboxylate
SMILESCCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C27H26N2O7/c1-4-35-25(31)23-24(28)36-21-13-15(14-9-10-19(33-2)20(12-14)34-3)11-18(30)22(21)27(23)16-7-5-6-8-17(16)29-26(27)32/h5-10,12,15H,4,11,13,28H2,1-3H3,(H,29,32)/t15-,27+/m0/s1
InChIKeyBUPYECCNEBEBNK-KUNJGFBQSA-N
XLogP3.06
TPSA126.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.51
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

ethyl (3S,7'R)-2'-amino-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydropyrano[4,3-b]pyran]-3'-carboxylate
CID 6581829
ethyl 2-amino-7-(4-methoxyphenyl)-1'-methyl-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate
CID 6496903
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
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
ethyl (3S)-2'-amino-5-methoxy-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-chromene]-3'-carboxylate
CID 7579488
ethyl (3S)-2'-amino-5'-benzoyl-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 6579444
ethyl 2'-amino-5'-benzoyl-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 3580763
ethyl 2'-amino-5'-methyl-2-oxospiro[1H-indole-3,4'-6H-pyrano[3,2-c][1,5]benzodiazepine]-3'-carboxylate
CID 10811828
3-O'-tert-butyl 5-O'-ethyl 2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
CID 3825241
ethyl (3R)-2'-amino-5,7',7'-trimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydrochromene]-3'-carboxylate
CID 97038245
ethyl 2'-amino-5,7',7'-trimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydrochromene]-3'-carboxylate
CID 66557741
ethyl (3S)-2'-amino-5'-cyano-2-oxo-6'-phenylspiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 7258485

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,7'R)-2'-amino-7'-(3,4-dimethoxyphenyl)-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-chromene]-3'-carboxylate?
The IUPAC name of 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) is ethyl (3R,7'R)-2'-amino-7'-(3,4-dimethoxyphenyl)-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-chromene]-3'-carboxylate.
What is the SMILES notation for ethyl (3R,7'R)-2'-amino-7'-(3,4-dimethoxyphenyl)-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-chromene]-3'-carboxylate?
The canonical SMILES for ethyl (3R,7'R)-2'-amino-7'-(3,4-dimethoxyphenyl)-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-chromene]-3'-carboxylate is CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@]12C(=O)Nc1ccccc12.
What is the InChIKey of ethyl (3R,7'R)-2'-amino-7'-(3,4-dimethoxyphenyl)-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-chromene]-3'-carboxylate?
The InChIKey is BUPYECCNEBEBNK-KUNJGFBQSA-N. The full InChI is InChI=1S/C27H26N2O7/c1-4-35-25(31)23-24(28)36-21-13-15(14-9-10-19(33-2)20(12-14)34-3)11-18(30)22(21)27(23)16-7-5-6-8-17(16)29-26(27)32/h5-10,12,15H,4,11,13,28H2,1-3H3,(H,29,32)/t15-,27+/m0/s1.
What are the key properties of ethyl (3R,7'R)-2'-amino-7'-(3,4-dimethoxyphenyl)-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-chromene]-3'-carboxylate?
ethyl (3R,7'R)-2'-amino-7'-(3,4-dimethoxyphenyl)-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-chromene]-3'-carboxylate has a molecular weight of 490.51 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,7'R)-2'-amino-7'-(3,4-dimethoxyphenyl)-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-chromene]-3'-carboxylate is sourced from PubChem (CID 40977878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).