bis[1-(dimethylamino)-2-[5-(4-methoxyphenoxy)-1H-indol-3-yl]ethyl] oxalate

C40H42N4O8 — CID 57035851

IUPACbis[1-(dimethylamino)-2-[5-(4-methoxyphenoxy)-1H-indol-3-yl]ethyl] oxalate
SMILESCOc1ccc(Oc2ccc3[nH]cc(CC(OC(=O)C(=O)OC(Cc4c[nH]c5ccc(Oc6ccc(OC)cc6)cc45)N(C)C)N(C)C)c3c2)cc1
InChIInChI=1S/C40H42N4O8/c1-43(2)37(19-25-23-41-35-17-15-31(21-33(25)35)49-29-11-7-27(47-5)8-12-29)51-39(45)40(46)52-38(44(3)4)20-26-24-42-36-18-16-32(22-34(26)36)50-30-13-9-28(48-6)10-14-30/h7-18,21-24,37-38,41-42H,19-20H2,1-6H3
InChIKeyBFFKPXXDJPHIRF-UHFFFAOYSA-N
MW706.80 g/mol
LogP6.90
Rot. Bonds14

About bis[1-(dimethylamino)-2-[5-(4-methoxyphenoxy)-1H-indol-3-yl]ethyl] oxalate

bis[1-(dimethylamino)-2-[5-(4-methoxyphenoxy)-1H-indol-3-yl]ethyl] oxalate (PubChem CID 57035851) has the molecular formula C40H42N4O8 and a molecular weight of 706.80 g/mol. Its IUPAC name is bis[1-(dimethylamino)-2-[5-(4-methoxyphenoxy)-1H-indol-3-yl]ethyl] oxalate.

Molecular Properties

Compound Namebis[1-(dimethylamino)-2-[5-(4-methoxyphenoxy)-1H-indol-3-yl]ethyl] oxalate
PubChem CID57035851
Molecular FormulaC40H42N4O8
Molecular Weight706.80 g/mol
Exact Mass706.30
IUPAC Namebis[1-(dimethylamino)-2-[5-(4-methoxyphenoxy)-1H-indol-3-yl]ethyl] oxalate
SMILESCOc1ccc(Oc2ccc3[nH]cc(CC(OC(=O)C(=O)OC(Cc4c[nH]c5ccc(Oc6ccc(OC)cc6)cc45)N(C)C)N(C)C)c3c2)cc1
InChIInChI=1S/C40H42N4O8/c1-43(2)37(19-25-23-41-35-17-15-31(21-33(25)35)49-29-11-7-27(47-5)8-12-29)51-39(45)40(46)52-38(44(3)4)20-26-24-42-36-18-16-32(22-34(26)36)50-30-13-9-28(48-6)10-14-30/h7-18,21-24,37-38,41-42H,19-20H2,1-6H3
InChIKeyBFFKPXXDJPHIRF-UHFFFAOYSA-N
XLogP6.90
TPSA127.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.80
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[5-(4-methoxyphenoxy)-1H-indol-3-yl]-N,N-dimethylethanamine;oxalic acid
CID 19042892
(2S)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid
CID 175665456
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-N-methylacetamide
CID 22367215
3-[1-(5-methoxy-1H-indol-3-yl)propan-2-yl-methylamino]propanoic acid
CID 84751647
methyl (2R)-2-(methoxycarbonylamino)-3-(5-methoxy-1H-indol-3-yl)propanoate
CID 59079811
N,N-diethyl-2-(5-methoxy-1H-indol-3-yl)acetamide
CID 113209629
2-(5-methoxy-1H-indol-3-yl)-N-propan-2-ylacetamide
CID 110847876
1-phenylethyl 2-(5-methoxy-1H-indol-3-yl)acetate
CID 78873695
N-[(5-methoxy-1H-indol-3-yl)methyl]acetamide
CID 71554009
N-hydroxy-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
CID 22144617
tert-butyl N-[(2S)-1-(5-methoxy-1H-indol-3-yl)propan-2-yl]carbamate
CID 139446493
1,1,1-trifluoro-3-(5-methoxy-1H-indol-3-yl)propan-2-amine
CID 135044105

Frequently Asked Questions

What is the IUPAC name of bis[1-(dimethylamino)-2-[5-(4-methoxyphenoxy)-1H-indol-3-yl]ethyl] oxalate?
The IUPAC name of bis[1-(dimethylamino)-2-[5-(4-methoxyphenoxy)-1H-indol-3-yl]ethyl] oxalate (CID 57035851) is bis[1-(dimethylamino)-2-[5-(4-methoxyphenoxy)-1H-indol-3-yl]ethyl] oxalate.
What is the SMILES notation for bis[1-(dimethylamino)-2-[5-(4-methoxyphenoxy)-1H-indol-3-yl]ethyl] oxalate?
The canonical SMILES for bis[1-(dimethylamino)-2-[5-(4-methoxyphenoxy)-1H-indol-3-yl]ethyl] oxalate is COc1ccc(Oc2ccc3[nH]cc(CC(OC(=O)C(=O)OC(Cc4c[nH]c5ccc(Oc6ccc(OC)cc6)cc45)N(C)C)N(C)C)c3c2)cc1.
What is the InChIKey of bis[1-(dimethylamino)-2-[5-(4-methoxyphenoxy)-1H-indol-3-yl]ethyl] oxalate?
The InChIKey is BFFKPXXDJPHIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N4O8/c1-43(2)37(19-25-23-41-35-17-15-31(21-33(25)35)49-29-11-7-27(47-5)8-12-29)51-39(45)40(46)52-38(44(3)4)20-26-24-42-36-18-16-32(22-34(26)36)50-30-13-9-28(48-6)10-14-30/h7-18,21-24,37-38,41-42H,19-20H2,1-6H3.
What are the key properties of bis[1-(dimethylamino)-2-[5-(4-methoxyphenoxy)-1H-indol-3-yl]ethyl] oxalate?
bis[1-(dimethylamino)-2-[5-(4-methoxyphenoxy)-1H-indol-3-yl]ethyl] oxalate has a molecular weight of 706.80 g/mol, XLogP of 6.90, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-(dimethylamino)-2-[5-(4-methoxyphenoxy)-1H-indol-3-yl]ethyl] oxalate is sourced from PubChem (CID 57035851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).