ethyl 2'-amino-5'-methyl-2-oxospiro[1H-indole-3,4'-6H-pyrano[3,2-c][1,5]benzodiazepine]-3'-carboxylate

C23H20N4O4 — CID 10811828

IUPACethyl 2'-amino-5'-methyl-2-oxospiro[1H-indole-3,4'-6H-pyrano[3,2-c][1,5]benzodiazepine]-3'-carboxylate
SMILESCCOC(=O)C1=C(N)OC2=Nc3ccccc3NC(C)=C2C12C(=O)Nc1ccccc12
InChIInChI=1S/C23H20N4O4/c1-3-30-21(28)18-19(24)31-20-17(12(2)25-15-10-6-7-11-16(15)26-20)23(18)13-8-4-5-9-14(13)27-22(23)29/h4-11,25H,3,24H2,1-2H3,(H,27,29)
InChIKeyYGJRHNFJHUSTKS-UHFFFAOYSA-N
MW416.44 g/mol
LogP3.07
Rot. Bonds2

About ethyl 2'-amino-5'-methyl-2-oxospiro[1H-indole-3,4'-6H-pyrano[3,2-c][1,5]benzodiazepine]-3'-carboxylate

ethyl 2'-amino-5'-methyl-2-oxospiro[1H-indole-3,4'-6H-pyrano[3,2-c][1,5]benzodiazepine]-3'-carboxylate (PubChem CID 10811828) has the molecular formula C23H20N4O4 and a molecular weight of 416.44 g/mol. Its IUPAC name is ethyl 2'-amino-5'-methyl-2-oxospiro[1H-indole-3,4'-6H-pyrano[3,2-c][1,5]benzodiazepine]-3'-carboxylate.

Molecular Properties

Compound Nameethyl 2'-amino-5'-methyl-2-oxospiro[1H-indole-3,4'-6H-pyrano[3,2-c][1,5]benzodiazepine]-3'-carboxylate
PubChem CID10811828
Molecular FormulaC23H20N4O4
Molecular Weight416.44 g/mol
Exact Mass416.15
IUPAC Nameethyl 2'-amino-5'-methyl-2-oxospiro[1H-indole-3,4'-6H-pyrano[3,2-c][1,5]benzodiazepine]-3'-carboxylate
SMILESCCOC(=O)C1=C(N)OC2=Nc3ccccc3NC(C)=C2C12C(=O)Nc1ccccc12
InChIInChI=1S/C23H20N4O4/c1-3-30-21(28)18-19(24)31-20-17(12(2)25-15-10-6-7-11-16(15)26-20)23(18)13-8-4-5-9-14(13)27-22(23)29/h4-11,25H,3,24H2,1-2H3,(H,27,29)
InChIKeyYGJRHNFJHUSTKS-UHFFFAOYSA-N
XLogP3.07
TPSA115.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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 (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
5-O'-tert-butyl 3-O'-ethyl (3R)-2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
CID 1246073
3-O'-tert-butyl 5-O'-ethyl 2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
CID 3825241
ethyl (3S)-2'-amino-5'-cyano-2-oxo-6'-phenylspiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 7258485
ethyl 2'-amino-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-6H-pyrano[3,2-c]pyridine]-3'-carboxylate
CID 6324438
5-O'-ethyl 3-O'-methyl 2'-amino-6'-(2-ethoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
CID 3692658
3-O'-ethyl 5-O'-methyl (3S)-2'-amino-6'-(2-methoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
CID 1215713
5-O'-ethyl 3-O'-methyl (3S)-2'-amino-6'-(2-ethoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
CID 1215509
ethyl 2'-amino-2,5'-dioxospiro[1H-indole-3,4'-6H-pyrano[3,2-c]quinoline]-3'-carboxylate
CID 3162765
5-O'-ethyl 3-O'-propan-2-yl (3R)-2'-amino-2-oxo-6'-propylspiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
CID 1115110

Frequently Asked Questions

What is the IUPAC name of ethyl 2'-amino-5'-methyl-2-oxospiro[1H-indole-3,4'-6H-pyrano[3,2-c][1,5]benzodiazepine]-3'-carboxylate?
The IUPAC name of ethyl 2'-amino-5'-methyl-2-oxospiro[1H-indole-3,4'-6H-pyrano[3,2-c][1,5]benzodiazepine]-3'-carboxylate (CID 10811828) is ethyl 2'-amino-5'-methyl-2-oxospiro[1H-indole-3,4'-6H-pyrano[3,2-c][1,5]benzodiazepine]-3'-carboxylate.
What is the SMILES notation for ethyl 2'-amino-5'-methyl-2-oxospiro[1H-indole-3,4'-6H-pyrano[3,2-c][1,5]benzodiazepine]-3'-carboxylate?
The canonical SMILES for ethyl 2'-amino-5'-methyl-2-oxospiro[1H-indole-3,4'-6H-pyrano[3,2-c][1,5]benzodiazepine]-3'-carboxylate is CCOC(=O)C1=C(N)OC2=Nc3ccccc3NC(C)=C2C12C(=O)Nc1ccccc12.
What is the InChIKey of ethyl 2'-amino-5'-methyl-2-oxospiro[1H-indole-3,4'-6H-pyrano[3,2-c][1,5]benzodiazepine]-3'-carboxylate?
The InChIKey is YGJRHNFJHUSTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O4/c1-3-30-21(28)18-19(24)31-20-17(12(2)25-15-10-6-7-11-16(15)26-20)23(18)13-8-4-5-9-14(13)27-22(23)29/h4-11,25H,3,24H2,1-2H3,(H,27,29).
What are the key properties of ethyl 2'-amino-5'-methyl-2-oxospiro[1H-indole-3,4'-6H-pyrano[3,2-c][1,5]benzodiazepine]-3'-carboxylate?
ethyl 2'-amino-5'-methyl-2-oxospiro[1H-indole-3,4'-6H-pyrano[3,2-c][1,5]benzodiazepine]-3'-carboxylate has a molecular weight of 416.44 g/mol, XLogP of 3.07, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2'-amino-5'-methyl-2-oxospiro[1H-indole-3,4'-6H-pyrano[3,2-c][1,5]benzodiazepine]-3'-carboxylate is sourced from PubChem (CID 10811828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).