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

C41H40N4O8 — CID 154934227

IUPACmethyl (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
SMILESCCNc1cc(OC/C(=C\C(=O)OC)COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)c(OC)cc1C(=O)N1CCc2ccccc21
InChIInChI=1S/C41H40N4O8/c1-5-42-31-20-37(35(49-2)18-29(31)40(47)44-15-14-26-10-6-8-12-33(26)44)52-23-25(16-39(46)51-4)24-53-38-21-32-30(19-36(38)50-3)41(48)45-28(22-43-32)17-27-11-7-9-13-34(27)45/h6-13,16,18-22,28,42H,5,14-15,17,23-24H2,1-4H3/b25-16+/t28-/m0/s1
InChIKeyDATVWPLFBCXSMH-STEKTNRRSA-N
MW716.79 g/mol
LogP6.18
Rot. Bonds12

About 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

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 (PubChem CID 154934227) has the molecular formula C41H40N4O8 and a molecular weight of 716.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID154934227
Molecular FormulaC41H40N4O8
Molecular Weight716.79 g/mol
Exact Mass716.28
IUPAC Namemethyl (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
SMILESCCNc1cc(OC/C(=C\C(=O)OC)COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)c(OC)cc1C(=O)N1CCc2ccccc21
InChIInChI=1S/C41H40N4O8/c1-5-42-31-20-37(35(49-2)18-29(31)40(47)44-15-14-26-10-6-8-12-33(26)44)52-23-25(16-39(46)51-4)24-53-38-21-32-30(19-36(38)50-3)41(48)45-28(22-43-32)17-27-11-7-9-13-34(27)45/h6-13,16,18-22,28,42H,5,14-15,17,23-24H2,1-4H3/b25-16+/t28-/m0/s1
InChIKeyDATVWPLFBCXSMH-STEKTNRRSA-N
XLogP6.18
TPSA128.23 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.79
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

9-[5-[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylamino)phenoxy]pentoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 155174769
methyl 5-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-5-(ethylamino)-2-methoxyphenoxy]methyl]phenoxy]pentanoate
CID 154934330
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
9-[3-[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]propoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 155174770
(4R)-N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylamino)phenoxy]methyl]phenyl]-4-methylsulfanylpentanamide
CID 121458885
6-[[(2S)-1-[[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylamino)phenoxy]methyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoic acid
CID 170122129
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
(12aS)-9-[(E)-2-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-methyl-4-oxohept-2-enoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 126589858
8-methoxy-9-(2-methylidenepent-3-enoxy)-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 123805016
methane;8-methoxy-9-[[3-[[2-methoxy-5-(methylamino)-4-(2,3,4,5-tetrahydroindole-1-carbonyl)phenoxy]methyl]phenyl]methoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 145236933

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCNc1cc(OC/C(=C\C(=O)OC)COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)c(OC)cc1C(=O)N1CCc2ccccc21.
What is the InChIKey of 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?
The InChIKey is DATVWPLFBCXSMH-STEKTNRRSA-N. The full InChI is InChI=1S/C41H40N4O8/c1-5-42-31-20-37(35(49-2)18-29(31)40(47)44-15-14-26-10-6-8-12-33(26)44)52-23-25(16-39(46)51-4)24-53-38-21-32-30(19-36(38)50-3)41(48)45-28(22-43-32)17-27-11-7-9-13-34(27)45/h6-13,16,18-22,28,42H,5,14-15,17,23-24H2,1-4H3/b25-16+/t28-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 716.79 g/mol, XLogP of 6.18, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154934227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).