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

C44H58N4O3 — CID 145192361

IUPACN-(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
SMILESCC.CCCN(CCC(C)CC)CC(C)Cn1c(C)c(C)c2cc(Cc3cccc(C(=O)Nc4cc(O)c(-c5ccncc5)c(O)c4)c3)ccc21
InChIInChI=1S/C42H52N4O3.C2H6/c1-7-19-45(20-16-28(3)8-2)26-29(4)27-46-31(6)30(5)37-23-33(12-13-38(37)46)21-32-10-9-11-35(22-32)42(49)44-36-24-39(47)41(40(48)25-36)34-14-17-43-18-15-34;1-2/h9-15,17-18,22-25,28-29,47-48H,7-8,16,19-21,26-27H2,1-6H3,(H,44,49);1-2H3
InChIKeyLIVDYLXBCRTROU-UHFFFAOYSA-N
MW690.97 g/mol
LogP10.38
Rot. Bonds15

About 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

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 (PubChem CID 145192361) has the molecular formula C44H58N4O3 and a molecular weight of 690.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID145192361
Molecular FormulaC44H58N4O3
Molecular Weight690.97 g/mol
Exact Mass690.45
IUPAC NameN-(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
SMILESCC.CCCN(CCC(C)CC)CC(C)Cn1c(C)c(C)c2cc(Cc3cccc(C(=O)Nc4cc(O)c(-c5ccncc5)c(O)c4)c3)ccc21
InChIInChI=1S/C42H52N4O3.C2H6/c1-7-19-45(20-16-28(3)8-2)26-29(4)27-46-31(6)30(5)37-23-33(12-13-38(37)46)21-32-10-9-11-35(22-32)42(49)44-36-24-39(47)41(40(48)25-36)34-14-17-43-18-15-34;1-2/h9-15,17-18,22-25,28-29,47-48H,7-8,16,19-21,26-27H2,1-6H3,(H,44,49);1-2H3
InChIKeyLIVDYLXBCRTROU-UHFFFAOYSA-N
XLogP10.38
TPSA90.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.97
LogP ≤ 510.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
N-(3,5-dihydroxy-4-phenylphenyl)-4-[[2,3-dimethyl-1-[5-[3-methylbutyl(propyl)amino]pentyl]indol-5-yl]methyl]benzamide
CID 145192375
N-(3,5-dihydroxy-4-pyridin-4-ylphenyl)-4-[[2,3-dimethyl-1-[5-(4-methylpiperazin-1-yl)pentyl]indol-5-yl]methyl]benzamide
CID 137163038
N-[3-cyclobutyl-5-hydroxy-4-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]phenyl]-4-[[2,3-dimethyl-1-(5-methylheptyl)indol-5-yl]methyl]benzamide
CID 145192554
3-[[1-[3-(dimethylamino)propyl]-2,3-dimethylindol-5-yl]amino]-N-phenylbenzamide
CID 129206273
1-benzyl-2,3-dimethyl-N-[(2R)-1-pyrazol-1-ylpropan-2-yl]indole-5-carboxamide
CID 29096679
1-benzyl-2,3-dimethyl-N-(3-methylbutyl)indole-5-carboxamide
CID 20940136
N-[3-(4-methylpiperazin-1-yl)propyl]-3-[[3-(pyridin-4-ylcarbamoyl)phenyl]methyl]benzamide
CID 158740294
3-[(1,5-diethyl-3-methylindole-2-carbonyl)amino]benzoic acid
CID 110501677
N,2,3-trimethyl-1-[(3-methylphenyl)methyl]indole-5-carboxamide
CID 20940314
1-N-(3,5-dimethylphenyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 109056605
carbon dioxide;N-[(1S)-1-(3-chloro-4-pyridinyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide
CID 159405156

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CCCN(CCC(C)CC)CC(C)Cn1c(C)c(C)c2cc(Cc3cccc(C(=O)Nc4cc(O)c(-c5ccncc5)c(O)c4)c3)ccc21.
What is the InChIKey of 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?
The InChIKey is LIVDYLXBCRTROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52N4O3.C2H6/c1-7-19-45(20-16-28(3)8-2)26-29(4)27-46-31(6)30(5)37-23-33(12-13-38(37)46)21-32-10-9-11-35(22-32)42(49)44-36-24-39(47)41(40(48)25-36)34-14-17-43-18-15-34;1-2/h9-15,17-18,22-25,28-29,47-48H,7-8,16,19-21,26-27H2,1-6H3,(H,44,49);1-2H3.
What are the key properties of 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?
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 has a molecular weight of 690.97 g/mol, XLogP of 10.38, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145192361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).