ethane;3-methyl-1-(2-methyl-4-pyridinyl)-2-(oxan-4-yl)-4-phenylmethoxyindole

C29H34N2O2 — CID 156878996

IUPACethane;3-methyl-1-(2-methyl-4-pyridinyl)-2-(oxan-4-yl)-4-phenylmethoxyindole
SMILESCC.Cc1cc(-n2c(C3CCOCC3)c(C)c3c(OCc4ccccc4)cccc32)ccn1
InChIInChI=1S/C27H28N2O2.C2H6/c1-19-17-23(11-14-28-19)29-24-9-6-10-25(31-18-21-7-4-3-5-8-21)26(24)20(2)27(29)22-12-15-30-16-13-22;1-2/h3-11,14,17,22H,12-13,15-16,18H2,1-2H3;1-2H3
InChIKeyAVKPCNVVBYWDTQ-UHFFFAOYSA-N
MW442.60 g/mol
LogP7.14
Rot. Bonds5

About ethane;3-methyl-1-(2-methyl-4-pyridinyl)-2-(oxan-4-yl)-4-phenylmethoxyindole

ethane;3-methyl-1-(2-methyl-4-pyridinyl)-2-(oxan-4-yl)-4-phenylmethoxyindole (PubChem CID 156878996) has the molecular formula C29H34N2O2 and a molecular weight of 442.60 g/mol. Its IUPAC name is ethane;3-methyl-1-(2-methyl-4-pyridinyl)-2-(oxan-4-yl)-4-phenylmethoxyindole.

Molecular Properties

Compound Nameethane;3-methyl-1-(2-methyl-4-pyridinyl)-2-(oxan-4-yl)-4-phenylmethoxyindole
PubChem CID156878996
Molecular FormulaC29H34N2O2
Molecular Weight442.60 g/mol
Exact Mass442.26
IUPAC Nameethane;3-methyl-1-(2-methyl-4-pyridinyl)-2-(oxan-4-yl)-4-phenylmethoxyindole
SMILESCC.Cc1cc(-n2c(C3CCOCC3)c(C)c3c(OCc4ccccc4)cccc32)ccn1
InChIInChI=1S/C27H28N2O2.C2H6/c1-19-17-23(11-14-28-19)29-24-9-6-10-25(31-18-21-7-4-3-5-8-21)26(24)20(2)27(29)22-12-15-30-16-13-22;1-2/h3-11,14,17,22H,12-13,15-16,18H2,1-2H3;1-2H3
InChIKeyAVKPCNVVBYWDTQ-UHFFFAOYSA-N
XLogP7.14
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.60
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(difluoromethyl)-4-fluorophenyl]-3-methyl-2-(oxan-4-yl)-4-phenylmethoxyindole;ethane
CID 156879229
1-[3-(difluoromethyl)-4-fluorophenyl]-3-methyl-2-(oxan-4-yl)-4-phenylmethoxyindole
CID 156879230
5-fluoro-1-(4-fluoro-3-methylphenyl)-3-iodo-2-(oxan-4-yl)-4-phenylmethoxyindole
CID 166558922
4-[1-(4-fluorophenyl)-3-iodo-4-phenylmethoxyindol-2-yl]cyclohexan-1-ol
CID 168755181
4-[1-(4-fluorophenyl)-3-iodo-4-phenylmethoxyindol-2-yl]cyclohexane-1-carbonitrile
CID 166780137
5-fluoro-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-4-phenylmethoxyindole
CID 156878900
4-[[1-(4-fluorophenyl)-5-methyl-2-(oxan-4-yl)-4-phenylmethoxyindol-3-yl]methyl]benzoic acid
CID 175398527
3-[1-(4-fluorophenyl)-3-methyl-4-phenylmethoxyindol-2-yl]-2,2-dimethylpropanenitrile
CID 156879116
2-cyclopropyl-1-methyl-4-phenylmethoxybenzimidazole
CID 141096815
2-methyl-4-[4-(2-phenylethoxy)piperidin-1-yl]pyridine
CID 133464611
3-[(3S)-oxolan-3-yl]-5-[(2-phenylmethoxyphenyl)methyl]-1,2,4-oxadiazole
CID 97443860
ethane;(2-methyl-3-phenylmethoxyphenyl)methanol
CID 143384106

Frequently Asked Questions

What is the IUPAC name of ethane;3-methyl-1-(2-methyl-4-pyridinyl)-2-(oxan-4-yl)-4-phenylmethoxyindole?
The IUPAC name of ethane;3-methyl-1-(2-methyl-4-pyridinyl)-2-(oxan-4-yl)-4-phenylmethoxyindole (CID 156878996) is ethane;3-methyl-1-(2-methyl-4-pyridinyl)-2-(oxan-4-yl)-4-phenylmethoxyindole.
What is the SMILES notation for ethane;3-methyl-1-(2-methyl-4-pyridinyl)-2-(oxan-4-yl)-4-phenylmethoxyindole?
The canonical SMILES for ethane;3-methyl-1-(2-methyl-4-pyridinyl)-2-(oxan-4-yl)-4-phenylmethoxyindole is CC.Cc1cc(-n2c(C3CCOCC3)c(C)c3c(OCc4ccccc4)cccc32)ccn1.
What is the InChIKey of ethane;3-methyl-1-(2-methyl-4-pyridinyl)-2-(oxan-4-yl)-4-phenylmethoxyindole?
The InChIKey is AVKPCNVVBYWDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O2.C2H6/c1-19-17-23(11-14-28-19)29-24-9-6-10-25(31-18-21-7-4-3-5-8-21)26(24)20(2)27(29)22-12-15-30-16-13-22;1-2/h3-11,14,17,22H,12-13,15-16,18H2,1-2H3;1-2H3.
What are the key properties of ethane;3-methyl-1-(2-methyl-4-pyridinyl)-2-(oxan-4-yl)-4-phenylmethoxyindole?
ethane;3-methyl-1-(2-methyl-4-pyridinyl)-2-(oxan-4-yl)-4-phenylmethoxyindole has a molecular weight of 442.60 g/mol, XLogP of 7.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methyl-1-(2-methyl-4-pyridinyl)-2-(oxan-4-yl)-4-phenylmethoxyindole is sourced from PubChem (CID 156878996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).