methyl (E)-4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]-3-methylbut-2-enoate

C23H22N2O5 — CID 90260047

IUPACmethyl (E)-4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]-3-methylbut-2-enoate
SMILESCOC(=O)/C=C(\C)COc1cc2c(cc1OC)C(=O)N1c3ccccc3C[C@H]1C=N2
InChIInChI=1S/C23H22N2O5/c1-14(8-22(26)29-3)13-30-21-11-18-17(10-20(21)28-2)23(27)25-16(12-24-18)9-15-6-4-5-7-19(15)25/h4-8,10-12,16H,9,13H2,1-3H3/b14-8+/t16-/m0/s1
InChIKeyAQWMDABFBSQDFG-SBNBMVPLSA-N
MW406.44 g/mol
LogP3.48
Rot. Bonds5

About methyl (E)-4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]-3-methylbut-2-enoate

methyl (E)-4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]-3-methylbut-2-enoate (PubChem CID 90260047) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is methyl (E)-4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]-3-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]-3-methylbut-2-enoate
PubChem CID90260047
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Namemethyl (E)-4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]-3-methylbut-2-enoate
SMILESCOC(=O)/C=C(\C)COc1cc2c(cc1OC)C(=O)N1c3ccccc3C[C@H]1C=N2
InChIInChI=1S/C23H22N2O5/c1-14(8-22(26)29-3)13-30-21-11-18-17(10-20(21)28-2)23(27)25-16(12-24-18)9-15-6-4-5-7-19(15)25/h4-8,10-12,16H,9,13H2,1-3H3/b14-8+/t16-/m0/s1
InChIKeyAQWMDABFBSQDFG-SBNBMVPLSA-N
XLogP3.48
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]-3-methylbut-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

8-methoxy-9-(2-methylidenebut-3-enoxy)-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 90768707
(12aS)-8,9-dimethoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 90260204
(12aS)-9-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]propoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 46869221
8-methoxy-9-(2-methylidenepent-3-enoxy)-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 123805016
methyl (E)-3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-4-[4-(2,3-dihydroindole-1-carbonyl)-5-(ethylamino)-2-methoxyphenoxy]but-2-enoate
CID 154934227
(12aR)-9-hydroxy-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 59440163
9-hydroxy-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 59440114
(12aS)-9-[[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl-ethylphosphoryl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 122413128
(12aS)-9-[[3-hydroxy-5-(methoxymethyl)phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 163946573
9-[[3-[(dimethylamino)methyl]-5-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 153369981
methyl 4-[3,5-bis[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenoxy]butanoate
CID 75237728
(12aS)-9-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]propoxy]-8-methoxy-2-(4-oxopentylsulfanyl)-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 59440140

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]-3-methylbut-2-enoate?
The IUPAC name of methyl (E)-4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]-3-methylbut-2-enoate (CID 90260047) is methyl (E)-4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]-3-methylbut-2-enoate.
What is the SMILES notation for methyl (E)-4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]-3-methylbut-2-enoate?
The canonical SMILES for methyl (E)-4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]-3-methylbut-2-enoate is COC(=O)/C=C(\C)COc1cc2c(cc1OC)C(=O)N1c3ccccc3C[C@H]1C=N2.
What is the InChIKey of methyl (E)-4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]-3-methylbut-2-enoate?
The InChIKey is AQWMDABFBSQDFG-SBNBMVPLSA-N. The full InChI is InChI=1S/C23H22N2O5/c1-14(8-22(26)29-3)13-30-21-11-18-17(10-20(21)28-2)23(27)25-16(12-24-18)9-15-6-4-5-7-19(15)25/h4-8,10-12,16H,9,13H2,1-3H3/b14-8+/t16-/m0/s1.
What are the key properties of methyl (E)-4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]-3-methylbut-2-enoate?
methyl (E)-4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]-3-methylbut-2-enoate has a molecular weight of 406.44 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]-3-methylbut-2-enoate is sourced from PubChem (CID 90260047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).