ethane;ethyl 5-tert-butyl-1-[(2-fluoro-5-methylphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate;methanol

C35H51FN2O4 — CID 143773578

IUPACethane;ethyl 5-tert-butyl-1-[(2-fluoro-5-methylphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate;methanol
SMILESCC.CC.CC.CCOC(=O)c1c(-c2ccc[nH]c2=O)c2cc(C(C)(C)C)ccc2n1Cc1cc(C)ccc1F.CO
InChIInChI=1S/C28H29FN2O3.3C2H6.CH4O/c1-6-34-27(33)25-24(20-8-7-13-30-26(20)32)21-15-19(28(3,4)5)10-12-23(21)31(25)16-18-14-17(2)9-11-22(18)29;4*1-2/h7-15H,6,16H2,1-5H3,(H,30,32);3*1-2H3;2H,1H3
InChIKeyLJCXQFOXQAYVCI-UHFFFAOYSA-N
MW582.80 g/mol
LogP8.65
Rot. Bonds5

About ethane;ethyl 5-tert-butyl-1-[(2-fluoro-5-methylphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate;methanol

ethane;ethyl 5-tert-butyl-1-[(2-fluoro-5-methylphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate;methanol (PubChem CID 143773578) has the molecular formula C35H51FN2O4 and a molecular weight of 582.80 g/mol. Its IUPAC name is ethane;ethyl 5-tert-butyl-1-[(2-fluoro-5-methylphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate;methanol.

Molecular Properties

Compound Nameethane;ethyl 5-tert-butyl-1-[(2-fluoro-5-methylphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate;methanol
PubChem CID143773578
Molecular FormulaC35H51FN2O4
Molecular Weight582.80 g/mol
Exact Mass582.38
IUPAC Nameethane;ethyl 5-tert-butyl-1-[(2-fluoro-5-methylphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate;methanol
SMILESCC.CC.CC.CCOC(=O)c1c(-c2ccc[nH]c2=O)c2cc(C(C)(C)C)ccc2n1Cc1cc(C)ccc1F.CO
InChIInChI=1S/C28H29FN2O3.3C2H6.CH4O/c1-6-34-27(33)25-24(20-8-7-13-30-26(20)32)21-15-19(28(3,4)5)10-12-23(21)31(25)16-18-14-17(2)9-11-22(18)29;4*1-2/h7-15H,6,16H2,1-5H3,(H,30,32);3*1-2H3;2H,1H3
InChIKeyLJCXQFOXQAYVCI-UHFFFAOYSA-N
XLogP8.65
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.80
LogP ≤ 58.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[3-[[2-carboxy-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indol-1-yl]methyl]-4-fluorophenyl]-methoxy-oxoazanium
CID 163975680
3-[5-tert-butyl-2-(2-cyclopropylsulfonylacetyl)-1-[(2-fluoro-5-nitrophenyl)methyl]indol-3-yl]-1H-pyridin-2-one
CID 58132435
3-[2-acetyl-1-[(2,5-difluorophenyl)methyl]indol-3-yl]-1H-pyridin-2-one
CID 143773929
1-[(2-fluoro-3-methylphenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
CID 58240990
ethyl 3-[[1-[(2-fluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carbonyl]sulfamoyl]propanoate
CID 58132776
N-cyclopropylsulfanyl-1-[(2-fluorophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
CID 143773362
3-[2-acetyl-5-ethyl-1-[(2-fluoro-5-nitrophenyl)methyl]indol-3-yl]-1H-pyridin-2-one;3-[2-acetyl-6-fluoro-1-[(2-fluoro-5-nitrophenyl)methyl]-5-methylindol-3-yl]-1H-pyridin-2-one;3-[2-acetyl-1-[(2-fluoro-5-nitrophenyl)methyl]-5-methylindol-3-yl]-6-methyl-1H-pyridin-2-one;3-[2-acetyl-1-[(2-fluoro-5-nitrophenyl)methyl]-5-methylindol-3-yl]-1H-pyridin-2-one
CID 158842063
ethyl 6-[(2-amino-5-fluoro-4-pyridinyl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate
CID 59283467
1-[(2-chloroquinolin-3-yl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;ethane;6-methyl-3-(2-oxo-1H-pyridin-3-yl)-1-[(2-oxo-1H-quinolin-3-yl)methyl]indole-2-carboxylic acid
CID 143774069
3-(2-oxo-1H-pyridin-3-yl)-1-[(2-oxo-1H-quinolin-3-yl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid
CID 162561730
1-[(2,5-difluorophenyl)methyl]-5-[(1S,2R)-2-methylcyclopropyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
CID 163611991
1-[(2-fluorophenyl)methyl]-N-(3-methylsulfonylpropylsulfonyl)-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide
CID 58132651

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 5-tert-butyl-1-[(2-fluoro-5-methylphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate;methanol?
The IUPAC name of ethane;ethyl 5-tert-butyl-1-[(2-fluoro-5-methylphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate;methanol (CID 143773578) is ethane;ethyl 5-tert-butyl-1-[(2-fluoro-5-methylphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate;methanol.
What is the SMILES notation for ethane;ethyl 5-tert-butyl-1-[(2-fluoro-5-methylphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate;methanol?
The canonical SMILES for ethane;ethyl 5-tert-butyl-1-[(2-fluoro-5-methylphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate;methanol is CC.CC.CC.CCOC(=O)c1c(-c2ccc[nH]c2=O)c2cc(C(C)(C)C)ccc2n1Cc1cc(C)ccc1F.CO.
What is the InChIKey of ethane;ethyl 5-tert-butyl-1-[(2-fluoro-5-methylphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate;methanol?
The InChIKey is LJCXQFOXQAYVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN2O3.3C2H6.CH4O/c1-6-34-27(33)25-24(20-8-7-13-30-26(20)32)21-15-19(28(3,4)5)10-12-23(21)31(25)16-18-14-17(2)9-11-22(18)29;4*1-2/h7-15H,6,16H2,1-5H3,(H,30,32);3*1-2H3;2H,1H3.
What are the key properties of ethane;ethyl 5-tert-butyl-1-[(2-fluoro-5-methylphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate;methanol?
ethane;ethyl 5-tert-butyl-1-[(2-fluoro-5-methylphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate;methanol has a molecular weight of 582.80 g/mol, XLogP of 8.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 5-tert-butyl-1-[(2-fluoro-5-methylphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate;methanol is sourced from PubChem (CID 143773578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).