4-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]-N-methyl-N-(2-methyl-2-methylsulfinothioylpropyl)butanamide;4-[3,5-bis(hydroxymethyl)-N-[2-(2-propoxyethoxy)ethyl]anilino]-N-methyl-N-(2-methyl-2-methylsulfinothioylpropyl)butanamide;9-hydroxy-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one

C101H126N10O15S4 — CID 158263188

About 4-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]-N-methyl-N-(2-methyl-2-methylsulfinothioylpropyl)butanamide;4-[3,5-bis(hydroxymethyl)-N-[2-(2-propoxyethoxy)ethyl]anilino]-N-methyl-N-(2-methyl-2-methylsulfinothioylpropyl)butanamide;9-hydroxy-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one

4-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]-N-methyl-N-(2-methyl-2-methylsulfinothioylpropyl)butanamide;4-[3,5-bis(hydroxymethyl)-N-[2-(2-propoxyethoxy)ethyl]anilino]-N-methyl-N-(2-methyl-2-methylsulfinothioylpropyl)butanamide;9-hydroxy-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one (PubChem CID 158263188) has the molecular formula C101H126N10O15S4 and a molecular weight of 1848.44 g/mol. Its IUPAC name is 4-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]-N-methyl-N-(2-methyl-2-methylsulfinothioylpropyl)butanamide;4-[3,5-bis(hydroxymethyl)-N-[2-(2-propoxyethoxy)ethyl]anilino]-N-methyl-N-(2-methyl-2-methylsulfinothioylpropyl)butanamide;9-hydroxy-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one.

Molecular Properties

• Compound Name: 4-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]-N-methyl-N-(2-methyl-2-methylsulfinothioylpropyl)butanamide;4-[3,5-bis(hydroxymethyl)-N-[2-(2-propoxyethoxy)ethyl]anilino]-N-methyl-N-(2-methyl-2-methylsulfinothioylpropyl)butanamide;9-hydroxy-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
• PubChem CID: 158263188
• Molecular Formula: C101H126N10O15S4
• Molecular Weight: 1848.44 g/mol
• Exact Mass: 1846.83
• IUPAC Name: 4-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]-N-methyl-N-(2-methyl-2-methylsulfinothioylpropyl)butanamide;4-[3,5-bis(hydroxymethyl)-N-[2-(2-propoxyethoxy)ethyl]anilino]-N-methyl-N-(2-methyl-2-methylsulfinothioylpropyl)butanamide;9-hydroxy-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
• SMILES: CCCOCCOCCN(CCCC(=O)N(C)CC(C)(C)S(C)=S)c1cc(CO)cc(CO)c1.CCCOCCOCCN(CCCC(=O)N(C)CC(C)(C)S(C)=S)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)c1.Cc1cc2c(cc1O)N=CC1Cc3ccccc3N1C2=O
• InChI: InChI=1S/C59H68N6O8S2.C25H44N2O5S2.C17H14N2O2/c1-8-21-70-23-24-71-22-20-63(19-13-18-56(66)62(5)38-59(3,4)75(7)74)44-27-40(36-72-53-32-49-47(25-39(53)2)57(67)64-45(34-60-49)29-42-14-9-11-16-51(42)64)26-41(28-44)37-73-55-33-50-48(31-54(55)69-6)58(68)65-46(35-61-50)30-43-15-10-12-17-52(43)65;1-6-11-31-13-14-32-12-10-27(23-16-21(18-28)15-22(17-23)19-29)9-7-8-24(30)26(4)20-25(2,3)34(5)33;1-10-6-13-14(8-16(10)20)18-9-12-7-11-4-2-3-5-15(11)19(12)17(13)21/h9-12,14-17,25-28,31-35,45-46H,8,13,18-24,29-30,36-38H2,1-7H3;15-17,28-29H,6-14,18-20H2,1-5H3;2-6,8-9,12,20H,7H2,1H3/t45-,46-,75?;;/m0../s1
• InChIKey: GICWDCPVMLGWQG-IIVWKSHVSA-N
• XLogP: 15.35
• TPSA: 270.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 41
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1848.44
LogP ≤ 5	15.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]-N-methyl-N-(2-methyl-2-methylsulfinothioylpropyl)butanamide;4-[3,5-bis(hydroxymethyl)-N-[2-(2-propoxyethoxy)ethyl]anilino]-N-methyl-N-(2-methyl-2-methylsulfinothioylpropyl)butanamide;9-hydroxy-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?

The IUPAC name of 4-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]-N-methyl-N-(2-methyl-2-methylsulfinothioylpropyl)butanamide;4-[3,5-bis(hydroxymethyl)-N-[2-(2-propoxyethoxy)ethyl]anilino]-N-methyl-N-(2-methyl-2-methylsulfinothioylpropyl)butanamide;9-hydroxy-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one (CID 158263188) is 4-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]-N-methyl-N-(2-methyl-2-methylsulfinothioylpropyl)butanamide;4-[3,5-bis(hydroxymethyl)-N-[2-(2-propoxyethoxy)ethyl]anilino]-N-methyl-N-(2-methyl-2-methylsulfinothioylpropyl)butanamide;9-hydroxy-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one.

What is the SMILES notation for 4-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]-N-methyl-N-(2-methyl-2-methylsulfinothioylpropyl)butanamide;4-[3,5-bis(hydroxymethyl)-N-[2-(2-propoxyethoxy)ethyl]anilino]-N-methyl-N-(2-methyl-2-methylsulfinothioylpropyl)butanamide;9-hydroxy-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?

The canonical SMILES for 4-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]-N-methyl-N-(2-methyl-2-methylsulfinothioylpropyl)butanamide;4-[3,5-bis(hydroxymethyl)-N-[2-(2-propoxyethoxy)ethyl]anilino]-N-methyl-N-(2-methyl-2-methylsulfinothioylpropyl)butanamide;9-hydroxy-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one is CCCOCCOCCN(CCCC(=O)N(C)CC(C)(C)S(C)=S)c1cc(CO)cc(CO)c1.CCCOCCOCCN(CCCC(=O)N(C)CC(C)(C)S(C)=S)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)c1.Cc1cc2c(cc1O)N=CC1Cc3ccccc3N1C2=O.

What is the InChIKey of 4-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]-N-methyl-N-(2-methyl-2-methylsulfinothioylpropyl)butanamide;4-[3,5-bis(hydroxymethyl)-N-[2-(2-propoxyethoxy)ethyl]anilino]-N-methyl-N-(2-methyl-2-methylsulfinothioylpropyl)butanamide;9-hydroxy-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?

The InChIKey is GICWDCPVMLGWQG-IIVWKSHVSA-N. The full InChI is InChI=1S/C59H68N6O8S2.C25H44N2O5S2.C17H14N2O2/c1-8-21-70-23-24-71-22-20-63(19-13-18-56(66)62(5)38-59(3,4)75(7)74)44-27-40(36-72-53-32-49-47(25-39(53)2)57(67)64-45(34-60-49)29-42-14-9-11-16-51(42)64)26-41(28-44)37-73-55-33-50-48(31-54(55)69-6)58(68)65-46(35-61-50)30-43-15-10-12-17-52(43)65;1-6-11-31-13-14-32-12-10-27(23-16-21(18-28)15-22(17-23)19-29)9-7-8-24(30)26(4)20-25(2,3)34(5)33;1-10-6-13-14(8-16(10)20)18-9-12-7-11-4-2-3-5-15(11)19(12)17(13)21/h9-12,14-17,25-28,31-35,45-46H,8,13,18-24,29-30,36-38H2,1-7H3;15-17,28-29H,6-14,18-20H2,1-5H3;2-6,8-9,12,20H,7H2,1H3/t45-,46-,75?;;/m0../s1.

What are the key properties of 4-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]-N-methyl-N-(2-methyl-2-methylsulfinothioylpropyl)butanamide;4-[3,5-bis(hydroxymethyl)-N-[2-(2-propoxyethoxy)ethyl]anilino]-N-methyl-N-(2-methyl-2-methylsulfinothioylpropyl)butanamide;9-hydroxy-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?

4-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]-N-methyl-N-(2-methyl-2-methylsulfinothioylpropyl)butanamide;4-[3,5-bis(hydroxymethyl)-N-[2-(2-propoxyethoxy)ethyl]anilino]-N-methyl-N-(2-methyl-2-methylsulfinothioylpropyl)butanamide;9-hydroxy-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one has a molecular weight of 1848.44 g/mol, XLogP of 15.35, 41 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]-N-methyl-N-(2-methyl-2-methylsulfinothioylpropyl)butanamide;4-[3,5-bis(hydroxymethyl)-N-[2-(2-propoxyethoxy)ethyl]anilino]-N-methyl-N-(2-methyl-2-methylsulfinothioylpropyl)butanamide;9-hydroxy-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one is sourced from PubChem (CID 158263188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).