bis[3-[4-[4-(cyclopropylmethoxy)-1H-indol-3-yl]piperidin-1-yl]-1-(1H-indol-4-yloxy)propyl] oxalate

C58H64N6O8 — CID 57228264

IUPACbis[3-[4-[4-(cyclopropylmethoxy)-1H-indol-3-yl]piperidin-1-yl]-1-(1H-indol-4-yloxy)propyl] oxalate
SMILESO=C(OC(CCN1CCC(c2c[nH]c3cccc(OCC4CC4)c23)CC1)Oc1cccc2[nH]ccc12)C(=O)OC(CCN1CCC(c2c[nH]c3cccc(OCC4CC4)c23)CC1)Oc1cccc2[nH]ccc12
InChIInChI=1S/C58H64N6O8/c65-57(71-53(69-49-9-1-5-45-41(49)17-25-59-45)23-31-63-27-19-39(20-28-63)43-33-61-47-7-3-11-51(55(43)47)67-35-37-13-14-37)58(66)72-54(70-50-10-2-6-46-42(50)18-26-60-46)24-32-64-29-21-40(22-30-64)44-34-62-48-8-4-12-52(56(44)48)68-36-38-15-16-38/h1-12,17-18,25-26,33-34,37-40,53-54,59-62H,13-16,19-24,27-32,35-36H2
InChIKeyWQZQUZUBPDKWAV-UHFFFAOYSA-N
MW973.18 g/mol
LogP10.93
Rot. Bonds20

About bis[3-[4-[4-(cyclopropylmethoxy)-1H-indol-3-yl]piperidin-1-yl]-1-(1H-indol-4-yloxy)propyl] oxalate

bis[3-[4-[4-(cyclopropylmethoxy)-1H-indol-3-yl]piperidin-1-yl]-1-(1H-indol-4-yloxy)propyl] oxalate (PubChem CID 57228264) has the molecular formula C58H64N6O8 and a molecular weight of 973.18 g/mol. Its IUPAC name is bis[3-[4-[4-(cyclopropylmethoxy)-1H-indol-3-yl]piperidin-1-yl]-1-(1H-indol-4-yloxy)propyl] oxalate.

Molecular Properties

Compound Namebis[3-[4-[4-(cyclopropylmethoxy)-1H-indol-3-yl]piperidin-1-yl]-1-(1H-indol-4-yloxy)propyl] oxalate
PubChem CID57228264
Molecular FormulaC58H64N6O8
Molecular Weight973.18 g/mol
Exact Mass972.48
IUPAC Namebis[3-[4-[4-(cyclopropylmethoxy)-1H-indol-3-yl]piperidin-1-yl]-1-(1H-indol-4-yloxy)propyl] oxalate
SMILESO=C(OC(CCN1CCC(c2c[nH]c3cccc(OCC4CC4)c23)CC1)Oc1cccc2[nH]ccc12)C(=O)OC(CCN1CCC(c2c[nH]c3cccc(OCC4CC4)c23)CC1)Oc1cccc2[nH]ccc12
InChIInChI=1S/C58H64N6O8/c65-57(71-53(69-49-9-1-5-45-41(49)17-25-59-45)23-31-63-27-19-39(20-28-63)43-33-61-47-7-3-11-51(55(43)47)67-35-37-13-14-37)58(66)72-54(70-50-10-2-6-46-42(50)18-26-60-46)24-32-64-29-21-40(22-30-64)44-34-62-48-8-4-12-52(56(44)48)68-36-38-15-16-38/h1-12,17-18,25-26,33-34,37-40,53-54,59-62H,13-16,19-24,27-32,35-36H2
InChIKeyWQZQUZUBPDKWAV-UHFFFAOYSA-N
XLogP10.93
TPSA159.16 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500973.18
LogP ≤ 510.93
H-Bond Donors ≤ 54
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

(1S)-3-[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]-1-(1H-indol-4-yloxy)propan-1-ol
CID 142627626
3-[1-[2-(1H-indol-4-yloxy)ethyl]piperidin-4-yl]-1H-indole
CID 134100949
bis[1-(4-benzylpiperidin-1-yl)-3-(1H-indol-4-yloxy)propan-2-yl] oxalate
CID 57287339
2-[4-(4-methoxy-1H-indol-3-yl)piperidin-1-yl]acetic acid
CID 141141562
1-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-3-(1H-indol-4-yloxy)propan-2-ol
CID 21268311
(2S)-1-[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]-3-(1H-indol-4-yloxy)propan-2-ol
CID 70217212
3-[4-(cyclopropylmethoxy)-1H-indol-3-yl]-N-methyl-3-phenylpropan-1-amine
CID 58088528
5-fluoro-3-[[1-[2-(1H-indol-4-yloxy)propyl]piperidin-4-yl]methyl]-1H-indole
CID 10222964
1H-indol-4-yl 1-methylazetidine-3-carboxylate
CID 175856178
1-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]-1-(1H-indol-4-yloxy)propan-2-ol
CID 22372793
2-[(2S)-1-(4-benzhydrylpiperidin-1-yl)-3-(1H-indol-4-yloxy)propan-2-yl]oxy-2-oxoacetic acid
CID 57202347
ethyl 2-[(3-cyclopentyl-1H-indol-4-yl)oxy]acetate
CID 71736777

Frequently Asked Questions

What is the IUPAC name of bis[3-[4-[4-(cyclopropylmethoxy)-1H-indol-3-yl]piperidin-1-yl]-1-(1H-indol-4-yloxy)propyl] oxalate?
The IUPAC name of bis[3-[4-[4-(cyclopropylmethoxy)-1H-indol-3-yl]piperidin-1-yl]-1-(1H-indol-4-yloxy)propyl] oxalate (CID 57228264) is bis[3-[4-[4-(cyclopropylmethoxy)-1H-indol-3-yl]piperidin-1-yl]-1-(1H-indol-4-yloxy)propyl] oxalate.
What is the SMILES notation for bis[3-[4-[4-(cyclopropylmethoxy)-1H-indol-3-yl]piperidin-1-yl]-1-(1H-indol-4-yloxy)propyl] oxalate?
The canonical SMILES for bis[3-[4-[4-(cyclopropylmethoxy)-1H-indol-3-yl]piperidin-1-yl]-1-(1H-indol-4-yloxy)propyl] oxalate is O=C(OC(CCN1CCC(c2c[nH]c3cccc(OCC4CC4)c23)CC1)Oc1cccc2[nH]ccc12)C(=O)OC(CCN1CCC(c2c[nH]c3cccc(OCC4CC4)c23)CC1)Oc1cccc2[nH]ccc12.
What is the InChIKey of bis[3-[4-[4-(cyclopropylmethoxy)-1H-indol-3-yl]piperidin-1-yl]-1-(1H-indol-4-yloxy)propyl] oxalate?
The InChIKey is WQZQUZUBPDKWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H64N6O8/c65-57(71-53(69-49-9-1-5-45-41(49)17-25-59-45)23-31-63-27-19-39(20-28-63)43-33-61-47-7-3-11-51(55(43)47)67-35-37-13-14-37)58(66)72-54(70-50-10-2-6-46-42(50)18-26-60-46)24-32-64-29-21-40(22-30-64)44-34-62-48-8-4-12-52(56(44)48)68-36-38-15-16-38/h1-12,17-18,25-26,33-34,37-40,53-54,59-62H,13-16,19-24,27-32,35-36H2.
What are the key properties of bis[3-[4-[4-(cyclopropylmethoxy)-1H-indol-3-yl]piperidin-1-yl]-1-(1H-indol-4-yloxy)propyl] oxalate?
bis[3-[4-[4-(cyclopropylmethoxy)-1H-indol-3-yl]piperidin-1-yl]-1-(1H-indol-4-yloxy)propyl] oxalate has a molecular weight of 973.18 g/mol, XLogP of 10.93, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-[4-[4-(cyclopropylmethoxy)-1H-indol-3-yl]piperidin-1-yl]-1-(1H-indol-4-yloxy)propyl] oxalate is sourced from PubChem (CID 57228264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).