3,5-dimethyl-2-(4-phenylmethoxyphenyl)-1H-indole;ethanol;(4-phenylmethoxyphenyl)hydrazine;1-(4-phenylmethoxyphenyl)propan-1-one;hydrochloride

C54H58ClN3O5 — CID 162256593

IUPAC3,5-dimethyl-2-(4-phenylmethoxyphenyl)-1H-indole;ethanol;(4-phenylmethoxyphenyl)hydrazine;1-(4-phenylmethoxyphenyl)propan-1-one;hydrochloride
SMILESCCC(=O)c1ccc(OCc2ccccc2)cc1.CCO.Cc1ccc2[nH]c(-c3ccc(OCc4ccccc4)cc3)c(C)c2c1.Cl.NNc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C23H21NO.C16H16O2.C13H14N2O.C2H6O.ClH/c1-16-8-13-22-21(14-16)17(2)23(24-22)19-9-11-20(12-10-19)25-15-18-6-4-3-5-7-18;1-2-16(17)14-8-10-15(11-9-14)18-12-13-6-4-3-5-7-13;14-15-12-6-8-13(9-7-12)16-10-11-4-2-1-3-5-11;1-2-3;/h3-14,24H,15H2,1-2H3;3-11H,2,12H2,1H3;1-9,15H,10,14H2;3H,2H2,1H3;1H
InChIKeyWMAPVZGIDFANFV-UHFFFAOYSA-N
MW864.53 g/mol
LogP12.86
Rot. Bonds13

About 3,5-dimethyl-2-(4-phenylmethoxyphenyl)-1H-indole;ethanol;(4-phenylmethoxyphenyl)hydrazine;1-(4-phenylmethoxyphenyl)propan-1-one;hydrochloride

3,5-dimethyl-2-(4-phenylmethoxyphenyl)-1H-indole;ethanol;(4-phenylmethoxyphenyl)hydrazine;1-(4-phenylmethoxyphenyl)propan-1-one;hydrochloride (PubChem CID 162256593) has the molecular formula C54H58ClN3O5 and a molecular weight of 864.53 g/mol. Its IUPAC name is 3,5-dimethyl-2-(4-phenylmethoxyphenyl)-1H-indole;ethanol;(4-phenylmethoxyphenyl)hydrazine;1-(4-phenylmethoxyphenyl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name3,5-dimethyl-2-(4-phenylmethoxyphenyl)-1H-indole;ethanol;(4-phenylmethoxyphenyl)hydrazine;1-(4-phenylmethoxyphenyl)propan-1-one;hydrochloride
PubChem CID162256593
Molecular FormulaC54H58ClN3O5
Molecular Weight864.53 g/mol
Exact Mass863.41
IUPAC Name3,5-dimethyl-2-(4-phenylmethoxyphenyl)-1H-indole;ethanol;(4-phenylmethoxyphenyl)hydrazine;1-(4-phenylmethoxyphenyl)propan-1-one;hydrochloride
SMILESCCC(=O)c1ccc(OCc2ccccc2)cc1.CCO.Cc1ccc2[nH]c(-c3ccc(OCc4ccccc4)cc3)c(C)c2c1.Cl.NNc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C23H21NO.C16H16O2.C13H14N2O.C2H6O.ClH/c1-16-8-13-22-21(14-16)17(2)23(24-22)19-9-11-20(12-10-19)25-15-18-6-4-3-5-7-18;1-2-16(17)14-8-10-15(11-9-14)18-12-13-6-4-3-5-7-13;14-15-12-6-8-13(9-7-12)16-10-11-4-2-1-3-5-11;1-2-3;/h3-14,24H,15H2,1-2H3;3-11H,2,12H2,1H3;1-9,15H,10,14H2;3H,2H2,1H3;1H
InChIKeyWMAPVZGIDFANFV-UHFFFAOYSA-N
XLogP12.86
TPSA118.83 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.53
LogP ≤ 512.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[1-({2-[5-(benzyloxy)-2-methyl-1H-indol-3-yl]ethyl}amino)ethylidene]-5-phenylcyclohexane-1,3-dione
CID 135472731
N-[(E)-[5-butyl-2-(4-methoxyphenyl)-1H-indol-3-yl]methylideneamino]benzamide
CID 135547637
N-[(E)-[5-butyl-2-(4-methoxyphenyl)-1H-indol-3-yl]methylideneamino]-4-methoxybenzamide
CID 136045784
1-[2,5-bis(4-methoxyphenyl)-1H-indol-7-yl]ethanone
CID 132601706
N-[2-(9H-carbazol-1-yl)phenyl]-4-methoxybenzamide
CID 145989483
1-[2-(4-methoxyphenyl)-5-phenyl-1H-indol-7-yl]ethanone
CID 155556553
4-ethoxy-N-((2,3,4,9-tetrahydro-1H-carbazol-6-yl)methyl)benzamide
CID 4388527
1-[3-[[2-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-5-(2,3-dihydro-1-benzofuran-5-yl)-1H-indol-3-yl]methyl]-2,4-dihydroxy-5-methylphenyl]ethanone
CID 177638829
1-[3-[[2-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-5-(4-methoxyphenyl)-1H-indol-3-yl]methyl]-2,4-dihydroxy-5-methylphenyl]ethanone
CID 177638914
2-methyl-5-phenylmethoxy-1H-indole-3-carbohydrazide
CID 155558885
[8-ethyl-6-[4-(2,2,3,3-tetrafluoropropoxy)benzoyl]-9H-carbazol-3-yl]-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]methanone
CID 172755055
N'-{[5-(benzyloxy)-2-methyl-1H-indol-3-yl]acetyl}-4-fluorobenzohydrazide
CID 3898438

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-2-(4-phenylmethoxyphenyl)-1H-indole;ethanol;(4-phenylmethoxyphenyl)hydrazine;1-(4-phenylmethoxyphenyl)propan-1-one;hydrochloride?
The IUPAC name of 3,5-dimethyl-2-(4-phenylmethoxyphenyl)-1H-indole;ethanol;(4-phenylmethoxyphenyl)hydrazine;1-(4-phenylmethoxyphenyl)propan-1-one;hydrochloride (CID 162256593) is 3,5-dimethyl-2-(4-phenylmethoxyphenyl)-1H-indole;ethanol;(4-phenylmethoxyphenyl)hydrazine;1-(4-phenylmethoxyphenyl)propan-1-one;hydrochloride.
What is the SMILES notation for 3,5-dimethyl-2-(4-phenylmethoxyphenyl)-1H-indole;ethanol;(4-phenylmethoxyphenyl)hydrazine;1-(4-phenylmethoxyphenyl)propan-1-one;hydrochloride?
The canonical SMILES for 3,5-dimethyl-2-(4-phenylmethoxyphenyl)-1H-indole;ethanol;(4-phenylmethoxyphenyl)hydrazine;1-(4-phenylmethoxyphenyl)propan-1-one;hydrochloride is CCC(=O)c1ccc(OCc2ccccc2)cc1.CCO.Cc1ccc2[nH]c(-c3ccc(OCc4ccccc4)cc3)c(C)c2c1.Cl.NNc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 3,5-dimethyl-2-(4-phenylmethoxyphenyl)-1H-indole;ethanol;(4-phenylmethoxyphenyl)hydrazine;1-(4-phenylmethoxyphenyl)propan-1-one;hydrochloride?
The InChIKey is WMAPVZGIDFANFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO.C16H16O2.C13H14N2O.C2H6O.ClH/c1-16-8-13-22-21(14-16)17(2)23(24-22)19-9-11-20(12-10-19)25-15-18-6-4-3-5-7-18;1-2-16(17)14-8-10-15(11-9-14)18-12-13-6-4-3-5-7-13;14-15-12-6-8-13(9-7-12)16-10-11-4-2-1-3-5-11;1-2-3;/h3-14,24H,15H2,1-2H3;3-11H,2,12H2,1H3;1-9,15H,10,14H2;3H,2H2,1H3;1H.
What are the key properties of 3,5-dimethyl-2-(4-phenylmethoxyphenyl)-1H-indole;ethanol;(4-phenylmethoxyphenyl)hydrazine;1-(4-phenylmethoxyphenyl)propan-1-one;hydrochloride?
3,5-dimethyl-2-(4-phenylmethoxyphenyl)-1H-indole;ethanol;(4-phenylmethoxyphenyl)hydrazine;1-(4-phenylmethoxyphenyl)propan-1-one;hydrochloride has a molecular weight of 864.53 g/mol, XLogP of 12.86, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-2-(4-phenylmethoxyphenyl)-1H-indole;ethanol;(4-phenylmethoxyphenyl)hydrazine;1-(4-phenylmethoxyphenyl)propan-1-one;hydrochloride is sourced from PubChem (CID 162256593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).