methyl (8S)-6-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-8-ethyl-4-methoxy-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate

C29H33N3O6 — CID 59256319

IUPACmethyl (8S)-6-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-8-ethyl-4-methoxy-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate
SMILESCC[C@@H]1CN(C(=O)c2cc3cc(OCCN(C)C)ccc3o2)c2cc(OC)c3[nH]c(C)c(C(=O)OC)c3c21
InChIInChI=1S/C29H33N3O6/c1-7-17-15-32(20-14-22(35-5)27-26(25(17)20)24(16(2)30-27)29(34)36-6)28(33)23-13-18-12-19(8-9-21(18)38-23)37-11-10-31(3)4/h8-9,12-14,17,30H,7,10-11,15H2,1-6H3/t17-/m1/s1
InChIKeyLGOCYCPRXRROAJ-QGZVFWFLSA-N
MW519.60 g/mol
LogP5.11
Rot. Bonds8

About methyl (8S)-6-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-8-ethyl-4-methoxy-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate

methyl (8S)-6-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-8-ethyl-4-methoxy-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate (PubChem CID 59256319) has the molecular formula C29H33N3O6 and a molecular weight of 519.60 g/mol. Its IUPAC name is methyl (8S)-6-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-8-ethyl-4-methoxy-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate.

Molecular Properties

Compound Namemethyl (8S)-6-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-8-ethyl-4-methoxy-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate
PubChem CID59256319
Molecular FormulaC29H33N3O6
Molecular Weight519.60 g/mol
Exact Mass519.24
IUPAC Namemethyl (8S)-6-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-8-ethyl-4-methoxy-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate
SMILESCC[C@@H]1CN(C(=O)c2cc3cc(OCCN(C)C)ccc3o2)c2cc(OC)c3[nH]c(C)c(C(=O)OC)c3c21
InChIInChI=1S/C29H33N3O6/c1-7-17-15-32(20-14-22(35-5)27-26(25(17)20)24(16(2)30-27)29(34)36-6)28(33)23-13-18-12-19(8-9-21(18)38-23)37-11-10-31(3)4/h8-9,12-14,17,30H,7,10-11,15H2,1-6H3/t17-/m1/s1
InChIKeyLGOCYCPRXRROAJ-QGZVFWFLSA-N
XLogP5.11
TPSA97.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.60
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (8S)-6-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-8-ethyl-4-methoxy-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (8S)-6-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-8-ethyl-4-methoxy-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?
The IUPAC name of methyl (8S)-6-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-8-ethyl-4-methoxy-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate (CID 59256319) is methyl (8S)-6-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-8-ethyl-4-methoxy-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate.
What is the SMILES notation for methyl (8S)-6-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-8-ethyl-4-methoxy-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?
The canonical SMILES for methyl (8S)-6-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-8-ethyl-4-methoxy-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate is CC[C@@H]1CN(C(=O)c2cc3cc(OCCN(C)C)ccc3o2)c2cc(OC)c3[nH]c(C)c(C(=O)OC)c3c21.
What is the InChIKey of methyl (8S)-6-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-8-ethyl-4-methoxy-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?
The InChIKey is LGOCYCPRXRROAJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H33N3O6/c1-7-17-15-32(20-14-22(35-5)27-26(25(17)20)24(16(2)30-27)29(34)36-6)28(33)23-13-18-12-19(8-9-21(18)38-23)37-11-10-31(3)4/h8-9,12-14,17,30H,7,10-11,15H2,1-6H3/t17-/m1/s1.
What are the key properties of methyl (8S)-6-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-8-ethyl-4-methoxy-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?
methyl (8S)-6-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-8-ethyl-4-methoxy-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate has a molecular weight of 519.60 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8S)-6-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-8-ethyl-4-methoxy-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate is sourced from PubChem (CID 59256319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).