1-[2-(4-chlorophenyl)-1H-indol-3-yl]-2-[4-[2-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]ethoxy]piperidin-1-yl]ethane-1,2-dione

C42H41ClFN3O5 — CID 177320447

IUPAC1-[2-(4-chlorophenyl)-1H-indol-3-yl]-2-[4-[2-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]ethoxy]piperidin-1-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCC(OCCOCCNCc2ccc3cc(CCc4ccc(F)cc4)oc3c2)CC1)c1c(-c2ccc(Cl)cc2)[nH]c2ccccc12
InChIInChI=1S/C42H41ClFN3O5/c43-32-12-10-30(11-13-32)40-39(36-3-1-2-4-37(36)46-40)41(48)42(49)47-20-17-34(18-21-47)51-24-23-50-22-19-45-27-29-5-9-31-26-35(52-38(31)25-29)16-8-28-6-14-33(44)15-7-28/h1-7,9-15,25-26,34,45-46H,8,16-24,27H2
InChIKeyAUOJDTHMWHLERU-UHFFFAOYSA-N
MW722.26 g/mol
LogP8.16
Rot. Bonds15

About 1-[2-(4-chlorophenyl)-1H-indol-3-yl]-2-[4-[2-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]ethoxy]piperidin-1-yl]ethane-1,2-dione

1-[2-(4-chlorophenyl)-1H-indol-3-yl]-2-[4-[2-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]ethoxy]piperidin-1-yl]ethane-1,2-dione (PubChem CID 177320447) has the molecular formula C42H41ClFN3O5 and a molecular weight of 722.26 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-1H-indol-3-yl]-2-[4-[2-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]ethoxy]piperidin-1-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-1H-indol-3-yl]-2-[4-[2-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]ethoxy]piperidin-1-yl]ethane-1,2-dione
PubChem CID177320447
Molecular FormulaC42H41ClFN3O5
Molecular Weight722.26 g/mol
Exact Mass721.27
IUPAC Name1-[2-(4-chlorophenyl)-1H-indol-3-yl]-2-[4-[2-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]ethoxy]piperidin-1-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCC(OCCOCCNCc2ccc3cc(CCc4ccc(F)cc4)oc3c2)CC1)c1c(-c2ccc(Cl)cc2)[nH]c2ccccc12
InChIInChI=1S/C42H41ClFN3O5/c43-32-12-10-30(11-13-32)40-39(36-3-1-2-4-37(36)46-40)41(48)42(49)47-20-17-34(18-21-47)51-24-23-50-22-19-45-27-29-5-9-31-26-35(52-38(31)25-29)16-8-28-6-14-33(44)15-7-28/h1-7,9-15,25-26,34,45-46H,8,16-24,27H2
InChIKeyAUOJDTHMWHLERU-UHFFFAOYSA-N
XLogP8.16
TPSA96.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.26
LogP ≤ 58.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-N-(2-furylmethyl)acetamide
CID 1249750
N-(6-carbamoyl-7-fluoro-2,3-dihydro-1-benzofuran-3-yl)-6-chloro-1-methylindole-2-carboxamide
CID 177140406
N-[(3S)-6-carbamoyl-5-fluoro-2,3-dihydro-1-benzofuran-3-yl]-6-chloro-1-methylindole-2-carboxamide
CID 177140458
2-[2-(4-chlorophenyl)-1H-indol-3-yl]-N-[3-[2-[2-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]ethoxy]ethoxy]propyl]-N-methyl-2-oxoacetamide
CID 177267054
N-[6-[2-(4-chlorophenyl)-1H-indol-3-yl]-3-[2-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]ethoxy]hexyl]formamide
CID 177320278
2-[2-(4-chlorophenyl)-1H-indol-3-yl]-N-[3-[2-[2-[2-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-N-methyl-2-oxoacetamide
CID 177320478
[(3R,5R)-3-(3-chlorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone
CID 155986949
1-[2-(4-chlorophenyl)-1H-indol-3-yl]-4-[2-[2-[2-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]butan-1-one
CID 177320339
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]acetamide
CID 3295801
[2-(5-methoxy-2-methyl-1H-indol-3-yl)-6-oxo-6-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]hexanoyl] 4-chlorobenzoate
CID 54198250
N-[4-[(4-chlorophenyl)methylcarbamoyl]-2-[2-(4-methylphenyl)ethoxy]phenyl]-1H-indole-2-carboxamide
CID 130310482
(Z)-3-amino-1-[6-(2-chlorophenyl)-5-(1-cyclopentylpiperidin-4-yl)oxy-1H-indol-2-yl]-2-ethenylbut-2-en-1-one;ethane;1-fluoro-2-(4-heptan-2-yl-6-methylcyclohexa-1,5-dien-1-yl)oxybenzene
CID 145211424

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-1H-indol-3-yl]-2-[4-[2-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]ethoxy]piperidin-1-yl]ethane-1,2-dione?
The IUPAC name of 1-[2-(4-chlorophenyl)-1H-indol-3-yl]-2-[4-[2-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]ethoxy]piperidin-1-yl]ethane-1,2-dione (CID 177320447) is 1-[2-(4-chlorophenyl)-1H-indol-3-yl]-2-[4-[2-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]ethoxy]piperidin-1-yl]ethane-1,2-dione.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-1H-indol-3-yl]-2-[4-[2-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]ethoxy]piperidin-1-yl]ethane-1,2-dione?
The canonical SMILES for 1-[2-(4-chlorophenyl)-1H-indol-3-yl]-2-[4-[2-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]ethoxy]piperidin-1-yl]ethane-1,2-dione is O=C(C(=O)N1CCC(OCCOCCNCc2ccc3cc(CCc4ccc(F)cc4)oc3c2)CC1)c1c(-c2ccc(Cl)cc2)[nH]c2ccccc12.
What is the InChIKey of 1-[2-(4-chlorophenyl)-1H-indol-3-yl]-2-[4-[2-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]ethoxy]piperidin-1-yl]ethane-1,2-dione?
The InChIKey is AUOJDTHMWHLERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41ClFN3O5/c43-32-12-10-30(11-13-32)40-39(36-3-1-2-4-37(36)46-40)41(48)42(49)47-20-17-34(18-21-47)51-24-23-50-22-19-45-27-29-5-9-31-26-35(52-38(31)25-29)16-8-28-6-14-33(44)15-7-28/h1-7,9-15,25-26,34,45-46H,8,16-24,27H2.
What are the key properties of 1-[2-(4-chlorophenyl)-1H-indol-3-yl]-2-[4-[2-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]ethoxy]piperidin-1-yl]ethane-1,2-dione?
1-[2-(4-chlorophenyl)-1H-indol-3-yl]-2-[4-[2-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]ethoxy]piperidin-1-yl]ethane-1,2-dione has a molecular weight of 722.26 g/mol, XLogP of 8.16, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-1H-indol-3-yl]-2-[4-[2-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]ethoxy]piperidin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 177320447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).