methyl (8S)-4-acetyloxy-8-(chloromethyl)-2-methyl-6-[(E)-3-[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-2-yl]carbamoyl]pyrrol-2-yl]carbamoyl]pyrrol-2-yl]prop-2-enoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate

C41H45ClN8O9 — CID 100948717

About methyl (8S)-4-acetyloxy-8-(chloromethyl)-2-methyl-6-[(E)-3-[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-2-yl]carbamoyl]pyrrol-2-yl]carbamoyl]pyrrol-2-yl]prop-2-enoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate

methyl (8S)-4-acetyloxy-8-(chloromethyl)-2-methyl-6-[(E)-3-[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-2-yl]carbamoyl]pyrrol-2-yl]carbamoyl]pyrrol-2-yl]prop-2-enoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate (PubChem CID 100948717) has the molecular formula C41H45ClN8O9 and a molecular weight of 829.31 g/mol. Its IUPAC name is methyl (8S)-4-acetyloxy-8-(chloromethyl)-2-methyl-6-[(E)-3-[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-2-yl]carbamoyl]pyrrol-2-yl]carbamoyl]pyrrol-2-yl]prop-2-enoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate.

Molecular Properties

• Compound Name: methyl (8S)-4-acetyloxy-8-(chloromethyl)-2-methyl-6-[(E)-3-[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-2-yl]carbamoyl]pyrrol-2-yl]carbamoyl]pyrrol-2-yl]prop-2-enoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate
• PubChem CID: 100948717
• Molecular Formula: C41H45ClN8O9
• Molecular Weight: 829.31 g/mol
• Exact Mass: 828.30
• IUPAC Name: methyl (8S)-4-acetyloxy-8-(chloromethyl)-2-methyl-6-[(E)-3-[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-2-yl]carbamoyl]pyrrol-2-yl]carbamoyl]pyrrol-2-yl]prop-2-enoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate
• SMILES: COC(=O)c1c(C)[nH]c2c(OC(C)=O)cc3c(c12)[C@H](CCl)CN3C(=O)/C=C/c1cc(C(=O)Nc2cc(C(=O)Nc3cc(NC(=O)OC(C)(C)C)cn3C)cn2C)cn1C
• InChI: InChI=1S/C41H45ClN8O9/c1-21-33(39(55)57-9)35-34-25(16-42)19-50(28(34)15-29(36(35)43-21)58-22(2)51)32(52)11-10-27-12-23(17-47(27)6)37(53)45-30-13-24(18-48(30)7)38(54)46-31-14-26(20-49(31)8)44-40(56)59-41(3,4)5/h10-15,17-18,20,25,43H,16,19H2,1-9H3,(H,44,56)(H,45,53)(H,46,54)/b11-10+/t25-/m1/s1
• InChIKey: DHLCMZHGZZPGBP-CFQHJMILSA-N
• XLogP: 6.44
• TPSA: 200.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	829.31
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (8S)-4-acetyloxy-8-(chloromethyl)-2-methyl-6-[(E)-3-[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-2-yl]carbamoyl]pyrrol-2-yl]carbamoyl]pyrrol-2-yl]prop-2-enoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?

The IUPAC name of methyl (8S)-4-acetyloxy-8-(chloromethyl)-2-methyl-6-[(E)-3-[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-2-yl]carbamoyl]pyrrol-2-yl]carbamoyl]pyrrol-2-yl]prop-2-enoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate (CID 100948717) is methyl (8S)-4-acetyloxy-8-(chloromethyl)-2-methyl-6-[(E)-3-[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-2-yl]carbamoyl]pyrrol-2-yl]carbamoyl]pyrrol-2-yl]prop-2-enoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate.

What is the SMILES notation for methyl (8S)-4-acetyloxy-8-(chloromethyl)-2-methyl-6-[(E)-3-[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-2-yl]carbamoyl]pyrrol-2-yl]carbamoyl]pyrrol-2-yl]prop-2-enoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?

The canonical SMILES for methyl (8S)-4-acetyloxy-8-(chloromethyl)-2-methyl-6-[(E)-3-[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-2-yl]carbamoyl]pyrrol-2-yl]carbamoyl]pyrrol-2-yl]prop-2-enoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate is COC(=O)c1c(C)[nH]c2c(OC(C)=O)cc3c(c12)[C@H](CCl)CN3C(=O)/C=C/c1cc(C(=O)Nc2cc(C(=O)Nc3cc(NC(=O)OC(C)(C)C)cn3C)cn2C)cn1C.

What is the InChIKey of methyl (8S)-4-acetyloxy-8-(chloromethyl)-2-methyl-6-[(E)-3-[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-2-yl]carbamoyl]pyrrol-2-yl]carbamoyl]pyrrol-2-yl]prop-2-enoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?

The InChIKey is DHLCMZHGZZPGBP-CFQHJMILSA-N. The full InChI is InChI=1S/C41H45ClN8O9/c1-21-33(39(55)57-9)35-34-25(16-42)19-50(28(34)15-29(36(35)43-21)58-22(2)51)32(52)11-10-27-12-23(17-47(27)6)37(53)45-30-13-24(18-48(30)7)38(54)46-31-14-26(20-49(31)8)44-40(56)59-41(3,4)5/h10-15,17-18,20,25,43H,16,19H2,1-9H3,(H,44,56)(H,45,53)(H,46,54)/b11-10+/t25-/m1/s1.

What are the key properties of methyl (8S)-4-acetyloxy-8-(chloromethyl)-2-methyl-6-[(E)-3-[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-2-yl]carbamoyl]pyrrol-2-yl]carbamoyl]pyrrol-2-yl]prop-2-enoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?

methyl (8S)-4-acetyloxy-8-(chloromethyl)-2-methyl-6-[(E)-3-[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-2-yl]carbamoyl]pyrrol-2-yl]carbamoyl]pyrrol-2-yl]prop-2-enoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate has a molecular weight of 829.31 g/mol, XLogP of 6.44, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (8S)-4-acetyloxy-8-(chloromethyl)-2-methyl-6-[(E)-3-[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-2-yl]carbamoyl]pyrrol-2-yl]carbamoyl]pyrrol-2-yl]prop-2-enoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate is sourced from PubChem (CID 100948717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).