tert-butyl 5-methoxy-4-[(4-methoxypiperidin-1-yl)methyl]-7-methylindole-1-carboxylate;methyl benzoate

C30H40N2O6 — CID 144777732

IUPACtert-butyl 5-methoxy-4-[(4-methoxypiperidin-1-yl)methyl]-7-methylindole-1-carboxylate;methyl benzoate
SMILESCOC(=O)c1ccccc1.COc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1CN1CCC(OC)CC1
InChIInChI=1S/C22H32N2O4.C8H8O2/c1-15-13-19(27-6)18(14-23-10-7-16(26-5)8-11-23)17-9-12-24(20(15)17)21(25)28-22(2,3)4;1-10-8(9)7-5-3-2-4-6-7/h9,12-13,16H,7-8,10-11,14H2,1-6H3;2-6H,1H3
InChIKeySGDSYLJQRAWMNP-UHFFFAOYSA-N
MW524.66 g/mol
LogP5.83
Rot. Bonds5

About tert-butyl 5-methoxy-4-[(4-methoxypiperidin-1-yl)methyl]-7-methylindole-1-carboxylate;methyl benzoate

tert-butyl 5-methoxy-4-[(4-methoxypiperidin-1-yl)methyl]-7-methylindole-1-carboxylate;methyl benzoate (PubChem CID 144777732) has the molecular formula C30H40N2O6 and a molecular weight of 524.66 g/mol. Its IUPAC name is tert-butyl 5-methoxy-4-[(4-methoxypiperidin-1-yl)methyl]-7-methylindole-1-carboxylate;methyl benzoate.

Molecular Properties

Compound Nametert-butyl 5-methoxy-4-[(4-methoxypiperidin-1-yl)methyl]-7-methylindole-1-carboxylate;methyl benzoate
PubChem CID144777732
Molecular FormulaC30H40N2O6
Molecular Weight524.66 g/mol
Exact Mass524.29
IUPAC Nametert-butyl 5-methoxy-4-[(4-methoxypiperidin-1-yl)methyl]-7-methylindole-1-carboxylate;methyl benzoate
SMILESCOC(=O)c1ccccc1.COc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1CN1CCC(OC)CC1
InChIInChI=1S/C22H32N2O4.C8H8O2/c1-15-13-19(27-6)18(14-23-10-7-16(26-5)8-11-23)17-9-12-24(20(15)17)21(25)28-22(2,3)4;1-10-8(9)7-5-3-2-4-6-7/h9,12-13,16H,7-8,10-11,14H2,1-6H3;2-6H,1H3
InChIKeySGDSYLJQRAWMNP-UHFFFAOYSA-N
XLogP5.83
TPSA79.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.66
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 5-methoxy-4-[[1-(4-methoxycarbonylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-7-methylindole-1-carboxylate
CID 174348465
tert-butyl 4-[[(2S)-2-(2-amino-4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 176939827
tert-butyl 4-[[2-(2-fluoro-4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 121362623
tert-butyl 4-[[4-benzoyloxy-2-(3-hydroxy-4-methoxycarbonylphenyl)piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 175627054
tert-butyl 5-methoxy-4-[[(2S)-2-(4-methoxycarbonylphenyl)-4-(oxan-4-yl)piperidin-1-yl]methyl]-7-methylindole-1-carboxylate
CID 167472425
tert-butyl 4-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]-5-methoxy-7-methylindole-1-carboxylate;methyl 3-(2-cyanoethylamino)benzoate
CID 176939789
tert-butyl 4-[[(1S,5R)-6-ethyl-1-(4-methoxycarbonylphenyl)-2,6-diazabicyclo[3.3.1]nonan-2-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 174348852
tert-butyl 5-methoxy-4-[[1-(4-methoxycarbonylphenyl)-3'-oxospiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-yl]methyl]-7-methylindole-1-carboxylate
CID 178046675
tert-butyl 5-methoxy-4-[[2-(4-methoxycarbonyl-3-methylphenyl)piperazin-1-yl]methyl]-7-methylindole-1-carboxylate
CID 171840612
tert-butyl 4-[[2-(3-amino-4-methoxycarbonylphenyl)-4-ethoxypiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane
CID 176939892
tert-butyl 4-[[6-(difluoromethyl)-3-(4-methoxycarbonylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 171840180
tert-butyl 5-methoxy-4-[[(1S,2R,4S,8R)-8-(4-methoxycarbonylphenyl)-3,3-dimethyl-6,9-diazatricyclo[4.4.0.02,4]decan-9-yl]methyl]-7-methylindole-1-carboxylate
CID 178167273

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methoxy-4-[(4-methoxypiperidin-1-yl)methyl]-7-methylindole-1-carboxylate;methyl benzoate?
The IUPAC name of tert-butyl 5-methoxy-4-[(4-methoxypiperidin-1-yl)methyl]-7-methylindole-1-carboxylate;methyl benzoate (CID 144777732) is tert-butyl 5-methoxy-4-[(4-methoxypiperidin-1-yl)methyl]-7-methylindole-1-carboxylate;methyl benzoate.
What is the SMILES notation for tert-butyl 5-methoxy-4-[(4-methoxypiperidin-1-yl)methyl]-7-methylindole-1-carboxylate;methyl benzoate?
The canonical SMILES for tert-butyl 5-methoxy-4-[(4-methoxypiperidin-1-yl)methyl]-7-methylindole-1-carboxylate;methyl benzoate is COC(=O)c1ccccc1.COc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1CN1CCC(OC)CC1.
What is the InChIKey of tert-butyl 5-methoxy-4-[(4-methoxypiperidin-1-yl)methyl]-7-methylindole-1-carboxylate;methyl benzoate?
The InChIKey is SGDSYLJQRAWMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O4.C8H8O2/c1-15-13-19(27-6)18(14-23-10-7-16(26-5)8-11-23)17-9-12-24(20(15)17)21(25)28-22(2,3)4;1-10-8(9)7-5-3-2-4-6-7/h9,12-13,16H,7-8,10-11,14H2,1-6H3;2-6H,1H3.
What are the key properties of tert-butyl 5-methoxy-4-[(4-methoxypiperidin-1-yl)methyl]-7-methylindole-1-carboxylate;methyl benzoate?
tert-butyl 5-methoxy-4-[(4-methoxypiperidin-1-yl)methyl]-7-methylindole-1-carboxylate;methyl benzoate has a molecular weight of 524.66 g/mol, XLogP of 5.83, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methoxy-4-[(4-methoxypiperidin-1-yl)methyl]-7-methylindole-1-carboxylate;methyl benzoate is sourced from PubChem (CID 144777732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).