methyl 4-[(9-hydroxy-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-3-yl)amino]-4-oxobutanoate

C22H21N3O6 — CID 59440215

IUPACmethyl 4-[(9-hydroxy-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-3-yl)amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1ccc2c(c1)N1C(=O)c3cc(OC)c(O)cc3N=CC1C2
InChIInChI=1S/C22H21N3O6/c1-30-19-9-15-16(10-18(19)26)23-11-14-7-12-3-4-13(8-17(12)25(14)22(15)29)24-20(27)5-6-21(28)31-2/h3-4,8-11,14,26H,5-7H2,1-2H3,(H,24,27)
InChIKeyZRYLFOUZHFYIIC-UHFFFAOYSA-N
MW423.43 g/mol
LogP2.58
Rot. Bonds5

About methyl 4-[(9-hydroxy-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-3-yl)amino]-4-oxobutanoate

methyl 4-[(9-hydroxy-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-3-yl)amino]-4-oxobutanoate (PubChem CID 59440215) has the molecular formula C22H21N3O6 and a molecular weight of 423.43 g/mol. Its IUPAC name is methyl 4-[(9-hydroxy-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-3-yl)amino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[(9-hydroxy-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-3-yl)amino]-4-oxobutanoate
PubChem CID59440215
Molecular FormulaC22H21N3O6
Molecular Weight423.43 g/mol
Exact Mass423.14
IUPAC Namemethyl 4-[(9-hydroxy-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-3-yl)amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1ccc2c(c1)N1C(=O)c3cc(OC)c(O)cc3N=CC1C2
InChIInChI=1S/C22H21N3O6/c1-30-19-9-15-16(10-18(19)26)23-11-14-7-12-3-4-13(8-17(12)25(14)22(15)29)24-20(27)5-6-21(28)31-2/h3-4,8-11,14,26H,5-7H2,1-2H3,(H,24,27)
InChIKeyZRYLFOUZHFYIIC-UHFFFAOYSA-N
XLogP2.58
TPSA117.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(9-hydroxy-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-3-yl)amino]-4-oxobutanoate?
The IUPAC name of methyl 4-[(9-hydroxy-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-3-yl)amino]-4-oxobutanoate (CID 59440215) is methyl 4-[(9-hydroxy-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-3-yl)amino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[(9-hydroxy-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-3-yl)amino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[(9-hydroxy-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-3-yl)amino]-4-oxobutanoate is COC(=O)CCC(=O)Nc1ccc2c(c1)N1C(=O)c3cc(OC)c(O)cc3N=CC1C2.
What is the InChIKey of methyl 4-[(9-hydroxy-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-3-yl)amino]-4-oxobutanoate?
The InChIKey is ZRYLFOUZHFYIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O6/c1-30-19-9-15-16(10-18(19)26)23-11-14-7-12-3-4-13(8-17(12)25(14)22(15)29)24-20(27)5-6-21(28)31-2/h3-4,8-11,14,26H,5-7H2,1-2H3,(H,24,27).
What are the key properties of methyl 4-[(9-hydroxy-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-3-yl)amino]-4-oxobutanoate?
methyl 4-[(9-hydroxy-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-3-yl)amino]-4-oxobutanoate has a molecular weight of 423.43 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(9-hydroxy-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-3-yl)amino]-4-oxobutanoate is sourced from PubChem (CID 59440215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).