methyl (8S)-8-(chloromethyl)-6-[5,7-dimethoxy-6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1H-indole-2-carbonyl]-4-hydroxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate

C33H40ClN3O11 — CID 73292349

IUPACmethyl (8S)-8-(chloromethyl)-6-[5,7-dimethoxy-6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1H-indole-2-carbonyl]-4-hydroxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
SMILESCOCCOCCOCCOCCOc1c(OC)cc2cc(C(=O)N3C[C@@H](CCl)c4c3cc(O)c3[nH]c(C(=O)OC)cc43)[nH]c2c1OC
InChIInChI=1S/C33H40ClN3O11/c1-41-5-6-45-7-8-46-9-10-47-11-12-48-30-26(42-2)14-19-13-22(35-28(19)31(30)43-3)32(39)37-18-20(17-34)27-21-15-23(33(40)44-4)36-29(21)25(38)16-24(27)37/h13-16,20,35-36,38H,5-12,17-18H2,1-4H3/t20-/m1/s1
InChIKeyOGCVBORUJWHOIX-HXUWFJFHSA-N
MW690.15 g/mol
LogP4.22
Rot. Bonds18

About methyl (8S)-8-(chloromethyl)-6-[5,7-dimethoxy-6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1H-indole-2-carbonyl]-4-hydroxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate

methyl (8S)-8-(chloromethyl)-6-[5,7-dimethoxy-6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1H-indole-2-carbonyl]-4-hydroxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate (PubChem CID 73292349) has the molecular formula C33H40ClN3O11 and a molecular weight of 690.15 g/mol. Its IUPAC name is methyl (8S)-8-(chloromethyl)-6-[5,7-dimethoxy-6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1H-indole-2-carbonyl]-4-hydroxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate.

Molecular Properties

Compound Namemethyl (8S)-8-(chloromethyl)-6-[5,7-dimethoxy-6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1H-indole-2-carbonyl]-4-hydroxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
PubChem CID73292349
Molecular FormulaC33H40ClN3O11
Molecular Weight690.15 g/mol
Exact Mass689.24
IUPAC Namemethyl (8S)-8-(chloromethyl)-6-[5,7-dimethoxy-6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1H-indole-2-carbonyl]-4-hydroxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
SMILESCOCCOCCOCCOCCOc1c(OC)cc2cc(C(=O)N3C[C@@H](CCl)c4c3cc(O)c3[nH]c(C(=O)OC)cc43)[nH]c2c1OC
InChIInChI=1S/C33H40ClN3O11/c1-41-5-6-45-7-8-46-9-10-47-11-12-48-30-26(42-2)14-19-13-22(35-28(19)31(30)43-3)32(39)37-18-20(17-34)27-21-15-23(33(40)44-4)36-29(21)25(38)16-24(27)37/h13-16,20,35-36,38H,5-12,17-18H2,1-4H3/t20-/m1/s1
InChIKeyOGCVBORUJWHOIX-HXUWFJFHSA-N
XLogP4.22
TPSA163.03 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.15
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl (8S)-8-(chloromethyl)-6-[5,7-dimethoxy-6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1H-indole-2-carbonyl]-4-hydroxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (8S)-8-(chloromethyl)-6-[5,7-dimethoxy-6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1H-indole-2-carbonyl]-4-hydroxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?
The IUPAC name of methyl (8S)-8-(chloromethyl)-6-[5,7-dimethoxy-6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1H-indole-2-carbonyl]-4-hydroxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate (CID 73292349) is methyl (8S)-8-(chloromethyl)-6-[5,7-dimethoxy-6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1H-indole-2-carbonyl]-4-hydroxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate.
What is the SMILES notation for methyl (8S)-8-(chloromethyl)-6-[5,7-dimethoxy-6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1H-indole-2-carbonyl]-4-hydroxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?
The canonical SMILES for methyl (8S)-8-(chloromethyl)-6-[5,7-dimethoxy-6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1H-indole-2-carbonyl]-4-hydroxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate is COCCOCCOCCOCCOc1c(OC)cc2cc(C(=O)N3C[C@@H](CCl)c4c3cc(O)c3[nH]c(C(=O)OC)cc43)[nH]c2c1OC.
What is the InChIKey of methyl (8S)-8-(chloromethyl)-6-[5,7-dimethoxy-6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1H-indole-2-carbonyl]-4-hydroxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?
The InChIKey is OGCVBORUJWHOIX-HXUWFJFHSA-N. The full InChI is InChI=1S/C33H40ClN3O11/c1-41-5-6-45-7-8-46-9-10-47-11-12-48-30-26(42-2)14-19-13-22(35-28(19)31(30)43-3)32(39)37-18-20(17-34)27-21-15-23(33(40)44-4)36-29(21)25(38)16-24(27)37/h13-16,20,35-36,38H,5-12,17-18H2,1-4H3/t20-/m1/s1.
What are the key properties of methyl (8S)-8-(chloromethyl)-6-[5,7-dimethoxy-6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1H-indole-2-carbonyl]-4-hydroxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?
methyl (8S)-8-(chloromethyl)-6-[5,7-dimethoxy-6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1H-indole-2-carbonyl]-4-hydroxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate has a molecular weight of 690.15 g/mol, XLogP of 4.22, 18 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8S)-8-(chloromethyl)-6-[5,7-dimethoxy-6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1H-indole-2-carbonyl]-4-hydroxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate is sourced from PubChem (CID 73292349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).