4-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-methyl-N-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]pyrrole-2-carboxamide

C41H38N6O5S — CID 162293591

About 4-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-methyl-N-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]pyrrole-2-carboxamide

4-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-methyl-N-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]pyrrole-2-carboxamide (PubChem CID 162293591) has the molecular formula C41H38N6O5S and a molecular weight of 726.86 g/mol. Its IUPAC name is 4-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-methyl-N-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 4-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-methyl-N-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]pyrrole-2-carboxamide
• PubChem CID: 162293591
• Molecular Formula: C41H38N6O5S
• Molecular Weight: 726.86 g/mol
• Exact Mass: 726.26
• IUPAC Name: 4-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-methyl-N-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]pyrrole-2-carboxamide
• SMILES: CNC(=O)c1cc2cc(NC(=O)c3cc(Nc4cccc(COc5cc6c(cc5OC)C(=O)N5c7ccccc7C[C@H]5CN6C)c4)cn3C)ccc2s1
• InChI: InChI=1S/C41H38N6O5S/c1-42-40(49)38-17-26-15-28(12-13-37(26)53-38)44-39(48)34-18-29(21-45(34)2)43-27-10-7-8-24(14-27)23-52-36-20-33-31(19-35(36)51-4)41(50)47-30(22-46(33)3)16-25-9-5-6-11-32(25)47/h5-15,17-21,30,43H,16,22-23H2,1-4H3,(H,42,49)(H,44,48)/t30-/m0/s1
• InChIKey: UZPRPSJBWDGPEX-PMERELPUSA-N
• XLogP: 7.20
• TPSA: 117.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.86
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-methyl-N-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]pyrrole-2-carboxamide?

The IUPAC name of 4-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-methyl-N-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]pyrrole-2-carboxamide (CID 162293591) is 4-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-methyl-N-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]pyrrole-2-carboxamide.

What is the SMILES notation for 4-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-methyl-N-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]pyrrole-2-carboxamide?

The canonical SMILES for 4-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-methyl-N-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]pyrrole-2-carboxamide is CNC(=O)c1cc2cc(NC(=O)c3cc(Nc4cccc(COc5cc6c(cc5OC)C(=O)N5c7ccccc7C[C@H]5CN6C)c4)cn3C)ccc2s1.

What is the InChIKey of 4-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-methyl-N-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]pyrrole-2-carboxamide?

The InChIKey is UZPRPSJBWDGPEX-PMERELPUSA-N. The full InChI is InChI=1S/C41H38N6O5S/c1-42-40(49)38-17-26-15-28(12-13-37(26)53-38)44-39(48)34-18-29(21-45(34)2)43-27-10-7-8-24(14-27)23-52-36-20-33-31(19-35(36)51-4)41(50)47-30(22-46(33)3)16-25-9-5-6-11-32(25)47/h5-15,17-21,30,43H,16,22-23H2,1-4H3,(H,42,49)(H,44,48)/t30-/m0/s1.

What are the key properties of 4-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-methyl-N-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]pyrrole-2-carboxamide?

4-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-methyl-N-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]pyrrole-2-carboxamide has a molecular weight of 726.86 g/mol, XLogP of 7.20, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-methyl-N-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]pyrrole-2-carboxamide is sourced from PubChem (CID 162293591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).