2,3-dihydroindol-1-yl-[5-methoxy-4-[[3-[(8-methoxy-6,12a-dimethyl-6,11,12,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[(2S)-2-sulfanylpropyl]amino]phenyl]methoxy]-2-(methylideneamino)phenyl]methanone

C54H65N5O8S — CID 163948497

About 2,3-dihydroindol-1-yl-[5-methoxy-4-[[3-[(8-methoxy-6,12a-dimethyl-6,11,12,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[(2S)-2-sulfanylpropyl]amino]phenyl]methoxy]-2-(methylideneamino)phenyl]methanone

2,3-dihydroindol-1-yl-[5-methoxy-4-[[3-[(8-methoxy-6,12a-dimethyl-6,11,12,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[(2S)-2-sulfanylpropyl]amino]phenyl]methoxy]-2-(methylideneamino)phenyl]methanone (PubChem CID 163948497) has the molecular formula C54H65N5O8S and a molecular weight of 944.21 g/mol. Its IUPAC name is 2,3-dihydroindol-1-yl-[5-methoxy-4-[[3-[(8-methoxy-6,12a-dimethyl-6,11,12,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[(2S)-2-sulfanylpropyl]amino]phenyl]methoxy]-2-(methylideneamino)phenyl]methanone.

Molecular Properties

• Compound Name: 2,3-dihydroindol-1-yl-[5-methoxy-4-[[3-[(8-methoxy-6,12a-dimethyl-6,11,12,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[(2S)-2-sulfanylpropyl]amino]phenyl]methoxy]-2-(methylideneamino)phenyl]methanone
• PubChem CID: 163948497
• Molecular Formula: C54H65N5O8S
• Molecular Weight: 944.21 g/mol
• Exact Mass: 943.46
• IUPAC Name: 2,3-dihydroindol-1-yl-[5-methoxy-4-[[3-[(8-methoxy-6,12a-dimethyl-6,11,12,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[(2S)-2-sulfanylpropyl]amino]phenyl]methoxy]-2-(methylideneamino)phenyl]methanone
• SMILES: C=Nc1cc(OCc2cc(COc3cc4c(cc3OC)C(C)N3c5ccccc5CC3(C)CN4)cc(N(CCOCCOCCOC)C[C@H](C)S)c2)c(OC)cc1C(=O)N1CCc2ccccc21
• InChI: InChI=1S/C54H65N5O8S/c1-36(68)32-57(18-19-64-22-23-65-21-20-61-5)42-25-38(33-66-51-29-45(55-4)44(28-50(51)63-7)53(60)58-17-16-40-12-8-10-14-47(40)58)24-39(26-42)34-67-52-30-46-43(27-49(52)62-6)37(2)59-48-15-11-9-13-41(48)31-54(59,3)35-56-46/h8-15,24-30,36-37,56,68H,4,16-23,31-35H2,1-3,5-7H3/t36-,37?,54?/m0/s1
• InChIKey: RXGADLQJYOYMBV-QVAUZKGESA-N
• XLogP: 9.51
• TPSA: 115.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	944.21
LogP ≤ 5	9.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroindol-1-yl-[5-methoxy-4-[[3-[(8-methoxy-6,12a-dimethyl-6,11,12,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[(2S)-2-sulfanylpropyl]amino]phenyl]methoxy]-2-(methylideneamino)phenyl]methanone?

The IUPAC name of 2,3-dihydroindol-1-yl-[5-methoxy-4-[[3-[(8-methoxy-6,12a-dimethyl-6,11,12,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[(2S)-2-sulfanylpropyl]amino]phenyl]methoxy]-2-(methylideneamino)phenyl]methanone (CID 163948497) is 2,3-dihydroindol-1-yl-[5-methoxy-4-[[3-[(8-methoxy-6,12a-dimethyl-6,11,12,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[(2S)-2-sulfanylpropyl]amino]phenyl]methoxy]-2-(methylideneamino)phenyl]methanone.

What is the SMILES notation for 2,3-dihydroindol-1-yl-[5-methoxy-4-[[3-[(8-methoxy-6,12a-dimethyl-6,11,12,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[(2S)-2-sulfanylpropyl]amino]phenyl]methoxy]-2-(methylideneamino)phenyl]methanone?

The canonical SMILES for 2,3-dihydroindol-1-yl-[5-methoxy-4-[[3-[(8-methoxy-6,12a-dimethyl-6,11,12,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[(2S)-2-sulfanylpropyl]amino]phenyl]methoxy]-2-(methylideneamino)phenyl]methanone is C=Nc1cc(OCc2cc(COc3cc4c(cc3OC)C(C)N3c5ccccc5CC3(C)CN4)cc(N(CCOCCOCCOC)C[C@H](C)S)c2)c(OC)cc1C(=O)N1CCc2ccccc21.

What is the InChIKey of 2,3-dihydroindol-1-yl-[5-methoxy-4-[[3-[(8-methoxy-6,12a-dimethyl-6,11,12,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[(2S)-2-sulfanylpropyl]amino]phenyl]methoxy]-2-(methylideneamino)phenyl]methanone?

The InChIKey is RXGADLQJYOYMBV-QVAUZKGESA-N. The full InChI is InChI=1S/C54H65N5O8S/c1-36(68)32-57(18-19-64-22-23-65-21-20-61-5)42-25-38(33-66-51-29-45(55-4)44(28-50(51)63-7)53(60)58-17-16-40-12-8-10-14-47(40)58)24-39(26-42)34-67-52-30-46-43(27-49(52)62-6)37(2)59-48-15-11-9-13-41(48)31-54(59,3)35-56-46/h8-15,24-30,36-37,56,68H,4,16-23,31-35H2,1-3,5-7H3/t36-,37?,54?/m0/s1.

What are the key properties of 2,3-dihydroindol-1-yl-[5-methoxy-4-[[3-[(8-methoxy-6,12a-dimethyl-6,11,12,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[(2S)-2-sulfanylpropyl]amino]phenyl]methoxy]-2-(methylideneamino)phenyl]methanone?

2,3-dihydroindol-1-yl-[5-methoxy-4-[[3-[(8-methoxy-6,12a-dimethyl-6,11,12,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[(2S)-2-sulfanylpropyl]amino]phenyl]methoxy]-2-(methylideneamino)phenyl]methanone has a molecular weight of 944.21 g/mol, XLogP of 9.51, 22 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dihydroindol-1-yl-[5-methoxy-4-[[3-[(8-methoxy-6,12a-dimethyl-6,11,12,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[(2S)-2-sulfanylpropyl]amino]phenyl]methoxy]-2-(methylideneamino)phenyl]methanone is sourced from PubChem (CID 163948497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).