3-[[2,3-dimethyl-1-[2-methyl-3-[3-methylpentyl(propyl)amino]propyl]indol-5-yl]amino]-N-[4-(4-fluorophenyl)-3,5-dihydroxyphenyl]benzamide;ethane

C44H57FN4O3 — CID 145192480

IUPAC3-[[2,3-dimethyl-1-[2-methyl-3-[3-methylpentyl(propyl)amino]propyl]indol-5-yl]amino]-N-[4-(4-fluorophenyl)-3,5-dihydroxyphenyl]benzamide;ethane
SMILESCC.CCCN(CCC(C)CC)CC(C)Cn1c(C)c(C)c2cc(Nc3cccc(C(=O)Nc4cc(O)c(-c5ccc(F)cc5)c(O)c4)c3)ccc21
InChIInChI=1S/C42H51FN4O3.C2H6/c1-7-19-46(20-18-27(3)8-2)25-28(4)26-47-30(6)29(5)37-22-35(16-17-38(37)47)44-34-11-9-10-32(21-34)42(50)45-36-23-39(48)41(40(49)24-36)31-12-14-33(43)15-13-31;1-2/h9-17,21-24,27-28,44,48-49H,7-8,18-20,25-26H2,1-6H3,(H,45,50);1-2H3
InChIKeyGSYFMLQTWCCVQP-UHFFFAOYSA-N
MW708.96 g/mol
LogP11.28
Rot. Bonds15

About 3-[[2,3-dimethyl-1-[2-methyl-3-[3-methylpentyl(propyl)amino]propyl]indol-5-yl]amino]-N-[4-(4-fluorophenyl)-3,5-dihydroxyphenyl]benzamide;ethane

3-[[2,3-dimethyl-1-[2-methyl-3-[3-methylpentyl(propyl)amino]propyl]indol-5-yl]amino]-N-[4-(4-fluorophenyl)-3,5-dihydroxyphenyl]benzamide;ethane (PubChem CID 145192480) has the molecular formula C44H57FN4O3 and a molecular weight of 708.96 g/mol. Its IUPAC name is 3-[[2,3-dimethyl-1-[2-methyl-3-[3-methylpentyl(propyl)amino]propyl]indol-5-yl]amino]-N-[4-(4-fluorophenyl)-3,5-dihydroxyphenyl]benzamide;ethane.

Molecular Properties

Compound Name3-[[2,3-dimethyl-1-[2-methyl-3-[3-methylpentyl(propyl)amino]propyl]indol-5-yl]amino]-N-[4-(4-fluorophenyl)-3,5-dihydroxyphenyl]benzamide;ethane
PubChem CID145192480
Molecular FormulaC44H57FN4O3
Molecular Weight708.96 g/mol
Exact Mass708.44
IUPAC Name3-[[2,3-dimethyl-1-[2-methyl-3-[3-methylpentyl(propyl)amino]propyl]indol-5-yl]amino]-N-[4-(4-fluorophenyl)-3,5-dihydroxyphenyl]benzamide;ethane
SMILESCC.CCCN(CCC(C)CC)CC(C)Cn1c(C)c(C)c2cc(Nc3cccc(C(=O)Nc4cc(O)c(-c5ccc(F)cc5)c(O)c4)c3)ccc21
InChIInChI=1S/C42H51FN4O3.C2H6/c1-7-19-46(20-18-27(3)8-2)25-28(4)26-47-30(6)29(5)37-22-35(16-17-38(37)47)44-34-11-9-10-32(21-34)42(50)45-36-23-39(48)41(40(49)24-36)31-12-14-33(43)15-13-31;1-2/h9-17,21-24,27-28,44,48-49H,7-8,18-20,25-26H2,1-6H3,(H,45,50);1-2H3
InChIKeyGSYFMLQTWCCVQP-UHFFFAOYSA-N
XLogP11.28
TPSA89.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.96
LogP ≤ 511.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3,5-dihydroxy-4-pyridin-4-ylphenyl)-3-[[2,3-dimethyl-1-[2-methyl-3-[3-methylpentyl(propyl)amino]propyl]indol-5-yl]methyl]benzamide;ethane
CID 145192361
3-[[2,3-dimethyl-1-[2-methyl-3-[3-methylbutyl(propyl)amino]propyl]indol-5-yl]methyl]benzoic acid
CID 145192572
3-[2,3-dimethyl-1-[3-[3-methylpentyl(propyl)amino]propyl]indol-5-yl]oxy-N-[4-[ethenyl-[(Z)-pent-1-enyl]amino]-3,5-dihydroxyphenyl]benzamide
CID 145192390
3-[[1-[3-(dimethylamino)propyl]-2,3-dimethylindol-5-yl]amino]-N-phenylbenzamide
CID 129206273
N-(4-fluorophenyl)-3-(2-methylpropanoylamino)benzamide
CID 889139
1-N-(3-fluorophenyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 109056649
N-(4-fluorophenyl)-3-propylbenzamide
CID 67124945
N-(9-ethylcarbazol-3-yl)-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 46920240
N,N-diethyl-3-[[3-[(4-fluorophenyl)sulfamoyl]benzoyl]amino]benzamide
CID 26712749
3-fluoro-N-(3-hydroxy-4-methylphenyl)benzamide
CID 837703
[3-[[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]amino]phenyl]-[4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]methanone
CID 118666877
1-N-(3,5-dimethylphenyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 109056605

Frequently Asked Questions

What is the IUPAC name of 3-[[2,3-dimethyl-1-[2-methyl-3-[3-methylpentyl(propyl)amino]propyl]indol-5-yl]amino]-N-[4-(4-fluorophenyl)-3,5-dihydroxyphenyl]benzamide;ethane?
The IUPAC name of 3-[[2,3-dimethyl-1-[2-methyl-3-[3-methylpentyl(propyl)amino]propyl]indol-5-yl]amino]-N-[4-(4-fluorophenyl)-3,5-dihydroxyphenyl]benzamide;ethane (CID 145192480) is 3-[[2,3-dimethyl-1-[2-methyl-3-[3-methylpentyl(propyl)amino]propyl]indol-5-yl]amino]-N-[4-(4-fluorophenyl)-3,5-dihydroxyphenyl]benzamide;ethane.
What is the SMILES notation for 3-[[2,3-dimethyl-1-[2-methyl-3-[3-methylpentyl(propyl)amino]propyl]indol-5-yl]amino]-N-[4-(4-fluorophenyl)-3,5-dihydroxyphenyl]benzamide;ethane?
The canonical SMILES for 3-[[2,3-dimethyl-1-[2-methyl-3-[3-methylpentyl(propyl)amino]propyl]indol-5-yl]amino]-N-[4-(4-fluorophenyl)-3,5-dihydroxyphenyl]benzamide;ethane is CC.CCCN(CCC(C)CC)CC(C)Cn1c(C)c(C)c2cc(Nc3cccc(C(=O)Nc4cc(O)c(-c5ccc(F)cc5)c(O)c4)c3)ccc21.
What is the InChIKey of 3-[[2,3-dimethyl-1-[2-methyl-3-[3-methylpentyl(propyl)amino]propyl]indol-5-yl]amino]-N-[4-(4-fluorophenyl)-3,5-dihydroxyphenyl]benzamide;ethane?
The InChIKey is GSYFMLQTWCCVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H51FN4O3.C2H6/c1-7-19-46(20-18-27(3)8-2)25-28(4)26-47-30(6)29(5)37-22-35(16-17-38(37)47)44-34-11-9-10-32(21-34)42(50)45-36-23-39(48)41(40(49)24-36)31-12-14-33(43)15-13-31;1-2/h9-17,21-24,27-28,44,48-49H,7-8,18-20,25-26H2,1-6H3,(H,45,50);1-2H3.
What are the key properties of 3-[[2,3-dimethyl-1-[2-methyl-3-[3-methylpentyl(propyl)amino]propyl]indol-5-yl]amino]-N-[4-(4-fluorophenyl)-3,5-dihydroxyphenyl]benzamide;ethane?
3-[[2,3-dimethyl-1-[2-methyl-3-[3-methylpentyl(propyl)amino]propyl]indol-5-yl]amino]-N-[4-(4-fluorophenyl)-3,5-dihydroxyphenyl]benzamide;ethane has a molecular weight of 708.96 g/mol, XLogP of 11.28, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,3-dimethyl-1-[2-methyl-3-[3-methylpentyl(propyl)amino]propyl]indol-5-yl]amino]-N-[4-(4-fluorophenyl)-3,5-dihydroxyphenyl]benzamide;ethane is sourced from PubChem (CID 145192480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).