bis(1-[4-[4-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carbonyl]piperazin-1-yl]phenyl]ethanone);3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(5-methyl-2-pyridinyl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-indene-2-carboxamide

C99H98Cl5F3N8O8 — CID 163794528

IUPACbis(1-[4-[4-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carbonyl]piperazin-1-yl]phenyl]ethanone);3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(5-methyl-2-pyridinyl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-indene-2-carboxamide
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3[nH]c4cc(Cl)ccc4c3CCCOc3cc(C)c(Cl)c(C)c3)CC2)cc1.CC(=O)c1ccc(N2CCN(C(=O)c3[nH]c4cc(Cl)ccc4c3CCCOc3cc(C)c(Cl)c(C)c3)CC2)cc1.Cc1ccc(N(Cc2ccc(C(F)(F)F)cc2)C(=O)C2=C(CCCOc3cc(C)c(Cl)c(C)c3)c3ccccc3C2)nc1
InChIInChI=1S/C35H32ClF3N2O2.2C32H33Cl2N3O3/c1-22-10-15-32(40-20-22)41(21-25-11-13-27(14-12-25)35(37,38)39)34(42)31-19-26-7-4-5-8-29(26)30(31)9-6-16-43-28-17-23(2)33(36)24(3)18-28;2*1-20-17-26(18-21(2)30(20)34)40-16-4-5-28-27-11-8-24(33)19-29(27)35-31(28)32(39)37-14-12-36(13-15-37)25-9-6-23(7-10-25)22(3)38/h4-5,7-8,10-15,17-18,20H,6,9,16,19,21H2,1-3H3;2*6-11,17-19,35H,4-5,12-16H2,1-3H3
InChIKeyMZQFSUXBSMAJEM-UHFFFAOYSA-N
MW1762.18 g/mol
LogP23.62
Rot. Bonds25

About bis(1-[4-[4-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carbonyl]piperazin-1-yl]phenyl]ethanone);3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(5-methyl-2-pyridinyl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-indene-2-carboxamide

bis(1-[4-[4-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carbonyl]piperazin-1-yl]phenyl]ethanone);3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(5-methyl-2-pyridinyl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-indene-2-carboxamide (PubChem CID 163794528) has the molecular formula C99H98Cl5F3N8O8 and a molecular weight of 1762.18 g/mol. Its IUPAC name is bis(1-[4-[4-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carbonyl]piperazin-1-yl]phenyl]ethanone);3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(5-methyl-2-pyridinyl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-indene-2-carboxamide.

Molecular Properties

Compound Namebis(1-[4-[4-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carbonyl]piperazin-1-yl]phenyl]ethanone);3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(5-methyl-2-pyridinyl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-indene-2-carboxamide
PubChem CID163794528
Molecular FormulaC99H98Cl5F3N8O8
Molecular Weight1762.18 g/mol
Exact Mass1758.59
IUPAC Namebis(1-[4-[4-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carbonyl]piperazin-1-yl]phenyl]ethanone);3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(5-methyl-2-pyridinyl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-indene-2-carboxamide
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3[nH]c4cc(Cl)ccc4c3CCCOc3cc(C)c(Cl)c(C)c3)CC2)cc1.CC(=O)c1ccc(N2CCN(C(=O)c3[nH]c4cc(Cl)ccc4c3CCCOc3cc(C)c(Cl)c(C)c3)CC2)cc1.Cc1ccc(N(Cc2ccc(C(F)(F)F)cc2)C(=O)C2=C(CCCOc3cc(C)c(Cl)c(C)c3)c3ccccc3C2)nc1
InChIInChI=1S/C35H32ClF3N2O2.2C32H33Cl2N3O3/c1-22-10-15-32(40-20-22)41(21-25-11-13-27(14-12-25)35(37,38)39)34(42)31-19-26-7-4-5-8-29(26)30(31)9-6-16-43-28-17-23(2)33(36)24(3)18-28;2*1-20-17-26(18-21(2)30(20)34)40-16-4-5-28-27-11-8-24(33)19-29(27)35-31(28)32(39)37-14-12-36(13-15-37)25-9-6-23(7-10-25)22(3)38/h4-5,7-8,10-15,17-18,20H,6,9,16,19,21H2,1-3H3;2*6-11,17-19,35H,4-5,12-16H2,1-3H3
InChIKeyMZQFSUXBSMAJEM-UHFFFAOYSA-N
XLogP23.62
TPSA173.71 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001762.18
LogP ≤ 523.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze bis(1-[4-[4-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carbonyl]piperazin-1-yl]phenyl]ethanone);3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(5-methyl-2-pyridinyl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-indene-2-carboxamide with MolForge

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Related Compounds

US10533010, Example I-49
CID 118406874
US11596639, Example 432
CID 141721003
US11596639, Example 580
CID 141721384
US11596639, Example 426
CID 160990067
US10533010, Example I-263
CID 118407053
US10533010, Example I-261
CID 118407071
US11596639, Example 395
CID 141720760
US11596639, Example 280
CID 141720941
US11596639, Example 433
CID 141721083
US11596639, Example 437
CID 141721115
US11596639, Example 441
CID 141721295
US11596639, Example 376
CID 141721303

Frequently Asked Questions

What is the IUPAC name of bis(1-[4-[4-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carbonyl]piperazin-1-yl]phenyl]ethanone);3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(5-methyl-2-pyridinyl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-indene-2-carboxamide?
The IUPAC name of bis(1-[4-[4-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carbonyl]piperazin-1-yl]phenyl]ethanone);3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(5-methyl-2-pyridinyl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-indene-2-carboxamide (CID 163794528) is bis(1-[4-[4-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carbonyl]piperazin-1-yl]phenyl]ethanone);3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(5-methyl-2-pyridinyl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-indene-2-carboxamide.
What is the SMILES notation for bis(1-[4-[4-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carbonyl]piperazin-1-yl]phenyl]ethanone);3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(5-methyl-2-pyridinyl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-indene-2-carboxamide?
The canonical SMILES for bis(1-[4-[4-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carbonyl]piperazin-1-yl]phenyl]ethanone);3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(5-methyl-2-pyridinyl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-indene-2-carboxamide is CC(=O)c1ccc(N2CCN(C(=O)c3[nH]c4cc(Cl)ccc4c3CCCOc3cc(C)c(Cl)c(C)c3)CC2)cc1.CC(=O)c1ccc(N2CCN(C(=O)c3[nH]c4cc(Cl)ccc4c3CCCOc3cc(C)c(Cl)c(C)c3)CC2)cc1.Cc1ccc(N(Cc2ccc(C(F)(F)F)cc2)C(=O)C2=C(CCCOc3cc(C)c(Cl)c(C)c3)c3ccccc3C2)nc1.
What is the InChIKey of bis(1-[4-[4-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carbonyl]piperazin-1-yl]phenyl]ethanone);3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(5-methyl-2-pyridinyl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-indene-2-carboxamide?
The InChIKey is MZQFSUXBSMAJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32ClF3N2O2.2C32H33Cl2N3O3/c1-22-10-15-32(40-20-22)41(21-25-11-13-27(14-12-25)35(37,38)39)34(42)31-19-26-7-4-5-8-29(26)30(31)9-6-16-43-28-17-23(2)33(36)24(3)18-28;2*1-20-17-26(18-21(2)30(20)34)40-16-4-5-28-27-11-8-24(33)19-29(27)35-31(28)32(39)37-14-12-36(13-15-37)25-9-6-23(7-10-25)22(3)38/h4-5,7-8,10-15,17-18,20H,6,9,16,19,21H2,1-3H3;2*6-11,17-19,35H,4-5,12-16H2,1-3H3.
What are the key properties of bis(1-[4-[4-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carbonyl]piperazin-1-yl]phenyl]ethanone);3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(5-methyl-2-pyridinyl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-indene-2-carboxamide?
bis(1-[4-[4-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carbonyl]piperazin-1-yl]phenyl]ethanone);3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(5-methyl-2-pyridinyl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-indene-2-carboxamide has a molecular weight of 1762.18 g/mol, XLogP of 23.62, 25 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-[4-[4-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carbonyl]piperazin-1-yl]phenyl]ethanone);3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(5-methyl-2-pyridinyl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-indene-2-carboxamide is sourced from PubChem (CID 163794528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).