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

C42H45ClFN3O4 — CID 177320278

IUPACN-[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
SMILESO=CNCCC(CCCc1c(-c2ccc(Cl)cc2)[nH]c2ccccc12)OCCOCCNCc1ccc2cc(CCc3ccc(F)cc3)oc2c1
InChIInChI=1S/C42H45ClFN3O4/c43-34-15-13-32(14-16-34)42-39(38-5-1-2-7-40(38)47-42)6-3-4-36(20-21-46-29-48)50-25-24-49-23-22-45-28-31-8-12-33-27-37(51-41(33)26-31)19-11-30-9-17-35(44)18-10-30/h1-2,5,7-10,12-18,26-27,29,36,45,47H,3-4,6,11,19-25,28H2,(H,46,48)
InChIKeyCMOUIWOMSUKFMA-UHFFFAOYSA-N
MW710.29 g/mol
LogP8.81
Rot. Bonds21

About 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

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 (PubChem CID 177320278) has the molecular formula C42H45ClFN3O4 and a molecular weight of 710.29 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID177320278
Molecular FormulaC42H45ClFN3O4
Molecular Weight710.29 g/mol
Exact Mass709.31
IUPAC NameN-[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
SMILESO=CNCCC(CCCc1c(-c2ccc(Cl)cc2)[nH]c2ccccc12)OCCOCCNCc1ccc2cc(CCc3ccc(F)cc3)oc2c1
InChIInChI=1S/C42H45ClFN3O4/c43-34-15-13-32(14-16-34)42-39(38-5-1-2-7-40(38)47-42)6-3-4-36(20-21-46-29-48)50-25-24-49-23-22-45-28-31-8-12-33-27-37(51-41(33)26-31)19-11-30-9-17-35(44)18-10-30/h1-2,5,7-10,12-18,26-27,29,36,45,47H,3-4,6,11,19-25,28H2,(H,46,48)
InChIKeyCMOUIWOMSUKFMA-UHFFFAOYSA-N
XLogP8.81
TPSA88.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.29
LogP ≤ 58.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 1249750
CID 1249750
CID 42633597
CID 42633597
CID 59581880
CID 59581880
CID 177267054
CID 177267054
CID 177320447
CID 177320447
CID 177320478
CID 177320478
CID 2295188
CID 2295188
CID 18409575
CID 18409575
CID 177320339
CID 177320339
CID 3295801
CID 3295801
CID 54074837
CID 54074837
CID 130310482
CID 130310482

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=CNCCC(CCCc1c(-c2ccc(Cl)cc2)[nH]c2ccccc12)OCCOCCNCc1ccc2cc(CCc3ccc(F)cc3)oc2c1.
What is the InChIKey of 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?
The InChIKey is CMOUIWOMSUKFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45ClFN3O4/c43-34-15-13-32(14-16-34)42-39(38-5-1-2-7-40(38)47-42)6-3-4-36(20-21-46-29-48)50-25-24-49-23-22-45-28-31-8-12-33-27-37(51-41(33)26-31)19-11-30-9-17-35(44)18-10-30/h1-2,5,7-10,12-18,26-27,29,36,45,47H,3-4,6,11,19-25,28H2,(H,46,48).
What are the key properties of 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?
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 has a molecular weight of 710.29 g/mol, XLogP of 8.81, 21 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177320278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).