methyl 8-(chloromethyl)-6-(5-methoxy-3a,7a-dihydro-1-benzofuran-2-carbonyl)-2-methyl-4-[methyl-[2-methyl-1-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-1-oxopropan-2-yl]carbamoyl]oxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate

C36H44ClN5O10 — CID 143432409

About methyl 8-(chloromethyl)-6-(5-methoxy-3a,7a-dihydro-1-benzofuran-2-carbonyl)-2-methyl-4-[methyl-[2-methyl-1-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-1-oxopropan-2-yl]carbamoyl]oxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate

methyl 8-(chloromethyl)-6-(5-methoxy-3a,7a-dihydro-1-benzofuran-2-carbonyl)-2-methyl-4-[methyl-[2-methyl-1-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-1-oxopropan-2-yl]carbamoyl]oxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate (PubChem CID 143432409) has the molecular formula C36H44ClN5O10 and a molecular weight of 742.23 g/mol. Its IUPAC name is methyl 8-(chloromethyl)-6-(5-methoxy-3a,7a-dihydro-1-benzofuran-2-carbonyl)-2-methyl-4-[methyl-[2-methyl-1-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-1-oxopropan-2-yl]carbamoyl]oxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate.

Molecular Properties

• Compound Name: methyl 8-(chloromethyl)-6-(5-methoxy-3a,7a-dihydro-1-benzofuran-2-carbonyl)-2-methyl-4-[methyl-[2-methyl-1-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-1-oxopropan-2-yl]carbamoyl]oxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate
• PubChem CID: 143432409
• Molecular Formula: C36H44ClN5O10
• Molecular Weight: 742.23 g/mol
• Exact Mass: 741.28
• IUPAC Name: methyl 8-(chloromethyl)-6-(5-methoxy-3a,7a-dihydro-1-benzofuran-2-carbonyl)-2-methyl-4-[methyl-[2-methyl-1-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-1-oxopropan-2-yl]carbamoyl]oxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate
• SMILES: COC(=O)c1c(C)[nH]c2c(OC(=O)N(C)C(C)(C)C(=O)N(C)NC(=O)OC(C)(C)C)cc3c(c12)C(CCl)CN3C(=O)C1=CC2C=C(OC)C=CC2O1
• InChI: InChI=1S/C36H44ClN5O10/c1-18-26(31(44)49-10)28-27-20(16-37)17-42(30(43)25-14-19-13-21(48-9)11-12-23(19)50-25)22(27)15-24(29(28)38-18)51-34(47)40(7)36(5,6)32(45)41(8)39-33(46)52-35(2,3)4/h11-15,19-20,23,38H,16-17H2,1-10H3,(H,39,46)
• InChIKey: WAJGHGAFRDPCBD-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 169.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.23
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 8-(chloromethyl)-6-(5-methoxy-3a,7a-dihydro-1-benzofuran-2-carbonyl)-2-methyl-4-[methyl-[2-methyl-1-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-1-oxopropan-2-yl]carbamoyl]oxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?

The IUPAC name of methyl 8-(chloromethyl)-6-(5-methoxy-3a,7a-dihydro-1-benzofuran-2-carbonyl)-2-methyl-4-[methyl-[2-methyl-1-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-1-oxopropan-2-yl]carbamoyl]oxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate (CID 143432409) is methyl 8-(chloromethyl)-6-(5-methoxy-3a,7a-dihydro-1-benzofuran-2-carbonyl)-2-methyl-4-[methyl-[2-methyl-1-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-1-oxopropan-2-yl]carbamoyl]oxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate.

What is the SMILES notation for methyl 8-(chloromethyl)-6-(5-methoxy-3a,7a-dihydro-1-benzofuran-2-carbonyl)-2-methyl-4-[methyl-[2-methyl-1-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-1-oxopropan-2-yl]carbamoyl]oxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?

The canonical SMILES for methyl 8-(chloromethyl)-6-(5-methoxy-3a,7a-dihydro-1-benzofuran-2-carbonyl)-2-methyl-4-[methyl-[2-methyl-1-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-1-oxopropan-2-yl]carbamoyl]oxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate is COC(=O)c1c(C)[nH]c2c(OC(=O)N(C)C(C)(C)C(=O)N(C)NC(=O)OC(C)(C)C)cc3c(c12)C(CCl)CN3C(=O)C1=CC2C=C(OC)C=CC2O1.

What is the InChIKey of methyl 8-(chloromethyl)-6-(5-methoxy-3a,7a-dihydro-1-benzofuran-2-carbonyl)-2-methyl-4-[methyl-[2-methyl-1-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-1-oxopropan-2-yl]carbamoyl]oxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?

The InChIKey is WAJGHGAFRDPCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44ClN5O10/c1-18-26(31(44)49-10)28-27-20(16-37)17-42(30(43)25-14-19-13-21(48-9)11-12-23(19)50-25)22(27)15-24(29(28)38-18)51-34(47)40(7)36(5,6)32(45)41(8)39-33(46)52-35(2,3)4/h11-15,19-20,23,38H,16-17H2,1-10H3,(H,39,46).

What are the key properties of methyl 8-(chloromethyl)-6-(5-methoxy-3a,7a-dihydro-1-benzofuran-2-carbonyl)-2-methyl-4-[methyl-[2-methyl-1-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-1-oxopropan-2-yl]carbamoyl]oxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?

methyl 8-(chloromethyl)-6-(5-methoxy-3a,7a-dihydro-1-benzofuran-2-carbonyl)-2-methyl-4-[methyl-[2-methyl-1-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-1-oxopropan-2-yl]carbamoyl]oxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate has a molecular weight of 742.23 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 8-(chloromethyl)-6-(5-methoxy-3a,7a-dihydro-1-benzofuran-2-carbonyl)-2-methyl-4-[methyl-[2-methyl-1-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-1-oxopropan-2-yl]carbamoyl]oxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate is sourced from PubChem (CID 143432409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).