methyl (4S)-2-amino-7-methyl-2',5-dioxo-1'-prop-2-enylspiro[6H-pyrano[3,2-c]pyridine-4,3'-indole]-3-carboxylate

C21H19N3O5 — CID 7185202

IUPACmethyl (4S)-2-amino-7-methyl-2',5-dioxo-1'-prop-2-enylspiro[6H-pyrano[3,2-c]pyridine-4,3'-indole]-3-carboxylate
SMILESC=CCN1C(=O)[C@@]2(C(C(=O)OC)=C(N)Oc3cc(C)[nH]c(=O)c32)c2ccccc21
InChIInChI=1S/C21H19N3O5/c1-4-9-24-13-8-6-5-7-12(13)21(20(24)27)15-14(10-11(2)23-18(15)25)29-17(22)16(21)19(26)28-3/h4-8,10H,1,9,22H2,2-3H3,(H,23,25)/t21-/m0/s1
InChIKeyYASYQFNCFJXNCZ-NRFANRHFSA-N
MW393.40 g/mol
LogP1.24
Rot. Bonds3

About methyl (4S)-2-amino-7-methyl-2',5-dioxo-1'-prop-2-enylspiro[6H-pyrano[3,2-c]pyridine-4,3'-indole]-3-carboxylate

methyl (4S)-2-amino-7-methyl-2',5-dioxo-1'-prop-2-enylspiro[6H-pyrano[3,2-c]pyridine-4,3'-indole]-3-carboxylate (PubChem CID 7185202) has the molecular formula C21H19N3O5 and a molecular weight of 393.40 g/mol. Its IUPAC name is methyl (4S)-2-amino-7-methyl-2',5-dioxo-1'-prop-2-enylspiro[6H-pyrano[3,2-c]pyridine-4,3'-indole]-3-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-2-amino-7-methyl-2',5-dioxo-1'-prop-2-enylspiro[6H-pyrano[3,2-c]pyridine-4,3'-indole]-3-carboxylate
PubChem CID7185202
Molecular FormulaC21H19N3O5
Molecular Weight393.40 g/mol
Exact Mass393.13
IUPAC Namemethyl (4S)-2-amino-7-methyl-2',5-dioxo-1'-prop-2-enylspiro[6H-pyrano[3,2-c]pyridine-4,3'-indole]-3-carboxylate
SMILESC=CCN1C(=O)[C@@]2(C(C(=O)OC)=C(N)Oc3cc(C)[nH]c(=O)c32)c2ccccc21
InChIInChI=1S/C21H19N3O5/c1-4-9-24-13-8-6-5-7-12(13)21(20(24)27)15-14(10-11(2)23-18(15)25)29-17(22)16(21)19(26)28-3/h4-8,10H,1,9,22H2,2-3H3,(H,23,25)/t21-/m0/s1
InChIKeyYASYQFNCFJXNCZ-NRFANRHFSA-N
XLogP1.24
TPSA114.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 2-amino-1'-[(3-fluorophenyl)methyl]-7-methyl-2',5-dioxospiro[6H-pyrano[3,2-c]pyridine-4,3'-indole]-3-carboxylate
CID 18886312
5-O'-ethyl 3-O'-methyl (3R)-2'-amino-6'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CID 1215541
3-O'-ethyl 5-O'-methyl (3S)-2'-amino-6'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CID 1215521
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
methyl 2'-amino-7'-methyl-2,5'-dioxo-1-prop-2-enyl-6'-(pyridin-4-ylmethyl)spiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carboxylate
CID 18886549
5-O'-benzyl 3-O'-methyl 2'-amino-6'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CID 17272946
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
diethyl (3S)-2'-amino-6'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CID 1394847
methyl 2'-amino-6',7'-dimethyl-2,5'-dioxo-1-propylspiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carboxylate
CID 18886329
ethyl (4R)-6-amino-3-methyl-2'-oxo-1'-prop-2-enylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate
CID 1215748
3-O'-methyl 5-O'-prop-2-enyl 2'-amino-6'-methyl-2-oxo-1-(2-oxo-2-phenylmethoxyethyl)spiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CID 17272891

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-2-amino-7-methyl-2',5-dioxo-1'-prop-2-enylspiro[6H-pyrano[3,2-c]pyridine-4,3'-indole]-3-carboxylate?
The IUPAC name of methyl (4S)-2-amino-7-methyl-2',5-dioxo-1'-prop-2-enylspiro[6H-pyrano[3,2-c]pyridine-4,3'-indole]-3-carboxylate (CID 7185202) is methyl (4S)-2-amino-7-methyl-2',5-dioxo-1'-prop-2-enylspiro[6H-pyrano[3,2-c]pyridine-4,3'-indole]-3-carboxylate.
What is the SMILES notation for methyl (4S)-2-amino-7-methyl-2',5-dioxo-1'-prop-2-enylspiro[6H-pyrano[3,2-c]pyridine-4,3'-indole]-3-carboxylate?
The canonical SMILES for methyl (4S)-2-amino-7-methyl-2',5-dioxo-1'-prop-2-enylspiro[6H-pyrano[3,2-c]pyridine-4,3'-indole]-3-carboxylate is C=CCN1C(=O)[C@@]2(C(C(=O)OC)=C(N)Oc3cc(C)[nH]c(=O)c32)c2ccccc21.
What is the InChIKey of methyl (4S)-2-amino-7-methyl-2',5-dioxo-1'-prop-2-enylspiro[6H-pyrano[3,2-c]pyridine-4,3'-indole]-3-carboxylate?
The InChIKey is YASYQFNCFJXNCZ-NRFANRHFSA-N. The full InChI is InChI=1S/C21H19N3O5/c1-4-9-24-13-8-6-5-7-12(13)21(20(24)27)15-14(10-11(2)23-18(15)25)29-17(22)16(21)19(26)28-3/h4-8,10H,1,9,22H2,2-3H3,(H,23,25)/t21-/m0/s1.
What are the key properties of methyl (4S)-2-amino-7-methyl-2',5-dioxo-1'-prop-2-enylspiro[6H-pyrano[3,2-c]pyridine-4,3'-indole]-3-carboxylate?
methyl (4S)-2-amino-7-methyl-2',5-dioxo-1'-prop-2-enylspiro[6H-pyrano[3,2-c]pyridine-4,3'-indole]-3-carboxylate has a molecular weight of 393.40 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-2-amino-7-methyl-2',5-dioxo-1'-prop-2-enylspiro[6H-pyrano[3,2-c]pyridine-4,3'-indole]-3-carboxylate is sourced from PubChem (CID 7185202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).