methyl (8S)-8-(bromomethyl)-4-hydroxy-6-[(E)-3-[4-methoxy-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]prop-2-enoyl]-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate

C30H33BrN2O8 — CID 10604033

About methyl (8S)-8-(bromomethyl)-4-hydroxy-6-[(E)-3-[4-methoxy-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]prop-2-enoyl]-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate

methyl (8S)-8-(bromomethyl)-4-hydroxy-6-[(E)-3-[4-methoxy-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]prop-2-enoyl]-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate (PubChem CID 10604033) has the molecular formula C30H33BrN2O8 and a molecular weight of 629.50 g/mol. Its IUPAC name is methyl (8S)-8-(bromomethyl)-4-hydroxy-6-[(E)-3-[4-methoxy-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]prop-2-enoyl]-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate.

Molecular Properties

• Compound Name: methyl (8S)-8-(bromomethyl)-4-hydroxy-6-[(E)-3-[4-methoxy-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]prop-2-enoyl]-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate
• PubChem CID: 10604033
• Molecular Formula: C30H33BrN2O8
• Molecular Weight: 629.50 g/mol
• Exact Mass: 628.14
• IUPAC Name: methyl (8S)-8-(bromomethyl)-4-hydroxy-6-[(E)-3-[4-methoxy-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]prop-2-enoyl]-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate
• SMILES: COC(=O)c1c(C)[nH]c2c(O)cc3c(c12)[C@H](CBr)CN3C(=O)/C=C/c1ccc(OC)c(OCC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C30H33BrN2O8/c1-16-25(29(37)39-6)27-26-18(13-31)14-33(19(26)12-20(34)28(27)32-16)23(35)10-8-17-7-9-21(38-5)22(11-17)40-15-24(36)41-30(2,3)4/h7-12,18,32,34H,13-15H2,1-6H3/b10-8+/t18-/m1/s1
• InChIKey: YMDRVRGHOHUCGA-XSFOEPMVSA-N
• XLogP: 5.24
• TPSA: 127.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.50
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (8S)-8-(bromomethyl)-4-hydroxy-6-[(E)-3-[4-methoxy-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]prop-2-enoyl]-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?

The IUPAC name of methyl (8S)-8-(bromomethyl)-4-hydroxy-6-[(E)-3-[4-methoxy-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]prop-2-enoyl]-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate (CID 10604033) is methyl (8S)-8-(bromomethyl)-4-hydroxy-6-[(E)-3-[4-methoxy-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]prop-2-enoyl]-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate.

What is the SMILES notation for methyl (8S)-8-(bromomethyl)-4-hydroxy-6-[(E)-3-[4-methoxy-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]prop-2-enoyl]-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?

The canonical SMILES for methyl (8S)-8-(bromomethyl)-4-hydroxy-6-[(E)-3-[4-methoxy-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]prop-2-enoyl]-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate is COC(=O)c1c(C)[nH]c2c(O)cc3c(c12)[C@H](CBr)CN3C(=O)/C=C/c1ccc(OC)c(OCC(=O)OC(C)(C)C)c1.

What is the InChIKey of methyl (8S)-8-(bromomethyl)-4-hydroxy-6-[(E)-3-[4-methoxy-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]prop-2-enoyl]-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?

The InChIKey is YMDRVRGHOHUCGA-XSFOEPMVSA-N. The full InChI is InChI=1S/C30H33BrN2O8/c1-16-25(29(37)39-6)27-26-18(13-31)14-33(19(26)12-20(34)28(27)32-16)23(35)10-8-17-7-9-21(38-5)22(11-17)40-15-24(36)41-30(2,3)4/h7-12,18,32,34H,13-15H2,1-6H3/b10-8+/t18-/m1/s1.

What are the key properties of methyl (8S)-8-(bromomethyl)-4-hydroxy-6-[(E)-3-[4-methoxy-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]prop-2-enoyl]-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?

methyl (8S)-8-(bromomethyl)-4-hydroxy-6-[(E)-3-[4-methoxy-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]prop-2-enoyl]-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate has a molecular weight of 629.50 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (8S)-8-(bromomethyl)-4-hydroxy-6-[(E)-3-[4-methoxy-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]prop-2-enoyl]-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate is sourced from PubChem (CID 10604033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).