acetic acid;6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(4-hydroxy-2,6-dimethylphenyl)-1-[2-[methyl-(1-methyl-4,5-dihydroindol-3-yl)amino]ethyl]indole-2-carbaldehyde;ethane

C44H53Cl2N3O5 — CID 145363825

IUPACacetic acid;6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(4-hydroxy-2,6-dimethylphenyl)-1-[2-[methyl-(1-methyl-4,5-dihydroindol-3-yl)amino]ethyl]indole-2-carbaldehyde;ethane
SMILESCC.CC(=O)O.Cc1cc(OCCCc2c(C=O)n(CCN(C)c3cn(C)c4c3CCC=C4)c3c(-c4c(C)cc(O)cc4C)c(Cl)ccc23)cc(C)c1Cl
InChIInChI=1S/C40H43Cl2N3O3.C2H4O2.C2H6/c1-24-18-28(47)19-25(2)37(24)38-33(41)14-13-31-30(11-9-17-48-29-20-26(3)39(42)27(4)21-29)36(23-46)45(40(31)38)16-15-43(5)35-22-44(6)34-12-8-7-10-32(34)35;1-2(3)4;1-2/h8,12-14,18-23,47H,7,9-11,15-17H2,1-6H3;1H3,(H,3,4);1-2H3
InChIKeyAIDWZRMXMZVEME-UHFFFAOYSA-N
MW774.83 g/mol
LogP10.93
Rot. Bonds11

About acetic acid;6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(4-hydroxy-2,6-dimethylphenyl)-1-[2-[methyl-(1-methyl-4,5-dihydroindol-3-yl)amino]ethyl]indole-2-carbaldehyde;ethane

acetic acid;6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(4-hydroxy-2,6-dimethylphenyl)-1-[2-[methyl-(1-methyl-4,5-dihydroindol-3-yl)amino]ethyl]indole-2-carbaldehyde;ethane (PubChem CID 145363825) has the molecular formula C44H53Cl2N3O5 and a molecular weight of 774.83 g/mol. Its IUPAC name is acetic acid;6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(4-hydroxy-2,6-dimethylphenyl)-1-[2-[methyl-(1-methyl-4,5-dihydroindol-3-yl)amino]ethyl]indole-2-carbaldehyde;ethane.

Molecular Properties

Compound Nameacetic acid;6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(4-hydroxy-2,6-dimethylphenyl)-1-[2-[methyl-(1-methyl-4,5-dihydroindol-3-yl)amino]ethyl]indole-2-carbaldehyde;ethane
PubChem CID145363825
Molecular FormulaC44H53Cl2N3O5
Molecular Weight774.83 g/mol
Exact Mass773.34
IUPAC Nameacetic acid;6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(4-hydroxy-2,6-dimethylphenyl)-1-[2-[methyl-(1-methyl-4,5-dihydroindol-3-yl)amino]ethyl]indole-2-carbaldehyde;ethane
SMILESCC.CC(=O)O.Cc1cc(OCCCc2c(C=O)n(CCN(C)c3cn(C)c4c3CCC=C4)c3c(-c4c(C)cc(O)cc4C)c(Cl)ccc23)cc(C)c1Cl
InChIInChI=1S/C40H43Cl2N3O3.C2H4O2.C2H6/c1-24-18-28(47)19-25(2)37(24)38-33(41)14-13-31-30(11-9-17-48-29-20-26(3)39(42)27(4)21-29)36(23-46)45(40(31)38)16-15-43(5)35-22-44(6)34-12-8-7-10-32(34)35;1-2(3)4;1-2/h8,12-14,18-23,47H,7,9-11,15-17H2,1-6H3;1H3,(H,3,4);1-2H3
InChIKeyAIDWZRMXMZVEME-UHFFFAOYSA-N
XLogP10.93
TPSA96.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.83
LogP ≤ 510.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(4-hydroxy-2,6-dimethylphenyl)-1-[2-[methyl-(1-methyl-4,5-dihydroindol-3-yl)amino]ethyl]indole-2-carbaldehyde
CID 145363826
7-[2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]ethyl-methylamino]-1-methyl-5-(2-pyrrolidin-1-ylethylamino)indole-3-carboxylic acid
CID 145363632
3-[2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]ethyl-methylamino]-N'-hydrazinyl-1-methylindole-5-carboximidamide;ethane
CID 145364007
7-[3-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propyl-methylamino]-1-methylindazole-3-carboxylic acid
CID 145364190
(2E)-2-[2-[2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]ethyl-methylamino]cyclohexa-2,4-dien-1-ylidene]-2-[methyl-(methylideneamino)amino]acetic acid
CID 145363905
6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-[3-[(1,7-dimethylindazol-5-yl)-methylamino]propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)indole-2-carbaldehyde
CID 145363980
3-[1-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]butan-2-yl-methylamino]benzoic acid
CID 145363595
4-[[(2R)-2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propyl]-methylamino]-1-methylindazole-6-carboxylic acid
CID 145364107
2-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[2,6-dimethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxylic acid
CID 169299006
4-[[(3S)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]methyl]benzoic acid
CID 118394660
4-[[(2R)-2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propyl]-methylamino]-1-methylindazole-3-carbaldehyde
CID 145363615
6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxamide
CID 150878058

Frequently Asked Questions

What is the IUPAC name of acetic acid;6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(4-hydroxy-2,6-dimethylphenyl)-1-[2-[methyl-(1-methyl-4,5-dihydroindol-3-yl)amino]ethyl]indole-2-carbaldehyde;ethane?
The IUPAC name of acetic acid;6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(4-hydroxy-2,6-dimethylphenyl)-1-[2-[methyl-(1-methyl-4,5-dihydroindol-3-yl)amino]ethyl]indole-2-carbaldehyde;ethane (CID 145363825) is acetic acid;6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(4-hydroxy-2,6-dimethylphenyl)-1-[2-[methyl-(1-methyl-4,5-dihydroindol-3-yl)amino]ethyl]indole-2-carbaldehyde;ethane.
What is the SMILES notation for acetic acid;6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(4-hydroxy-2,6-dimethylphenyl)-1-[2-[methyl-(1-methyl-4,5-dihydroindol-3-yl)amino]ethyl]indole-2-carbaldehyde;ethane?
The canonical SMILES for acetic acid;6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(4-hydroxy-2,6-dimethylphenyl)-1-[2-[methyl-(1-methyl-4,5-dihydroindol-3-yl)amino]ethyl]indole-2-carbaldehyde;ethane is CC.CC(=O)O.Cc1cc(OCCCc2c(C=O)n(CCN(C)c3cn(C)c4c3CCC=C4)c3c(-c4c(C)cc(O)cc4C)c(Cl)ccc23)cc(C)c1Cl.
What is the InChIKey of acetic acid;6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(4-hydroxy-2,6-dimethylphenyl)-1-[2-[methyl-(1-methyl-4,5-dihydroindol-3-yl)amino]ethyl]indole-2-carbaldehyde;ethane?
The InChIKey is AIDWZRMXMZVEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43Cl2N3O3.C2H4O2.C2H6/c1-24-18-28(47)19-25(2)37(24)38-33(41)14-13-31-30(11-9-17-48-29-20-26(3)39(42)27(4)21-29)36(23-46)45(40(31)38)16-15-43(5)35-22-44(6)34-12-8-7-10-32(34)35;1-2(3)4;1-2/h8,12-14,18-23,47H,7,9-11,15-17H2,1-6H3;1H3,(H,3,4);1-2H3.
What are the key properties of acetic acid;6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(4-hydroxy-2,6-dimethylphenyl)-1-[2-[methyl-(1-methyl-4,5-dihydroindol-3-yl)amino]ethyl]indole-2-carbaldehyde;ethane?
acetic acid;6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(4-hydroxy-2,6-dimethylphenyl)-1-[2-[methyl-(1-methyl-4,5-dihydroindol-3-yl)amino]ethyl]indole-2-carbaldehyde;ethane has a molecular weight of 774.83 g/mol, XLogP of 10.93, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(4-hydroxy-2,6-dimethylphenyl)-1-[2-[methyl-(1-methyl-4,5-dihydroindol-3-yl)amino]ethyl]indole-2-carbaldehyde;ethane is sourced from PubChem (CID 145363825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).