tert-butyl 3-(4-methoxybenzoyl)-2-methyl-1H-indole-4-carboxylate

C22H23NO4 — CID 175701652

IUPACtert-butyl 3-(4-methoxybenzoyl)-2-methyl-1H-indole-4-carboxylate
SMILESCOc1ccc(C(=O)c2c(C)[nH]c3cccc(C(=O)OC(C)(C)C)c23)cc1
InChIInChI=1S/C22H23NO4/c1-13-18(20(24)14-9-11-15(26-5)12-10-14)19-16(7-6-8-17(19)23-13)21(25)27-22(2,3)4/h6-12,23H,1-5H3
InChIKeyGSDMVZNGXLNXIB-UHFFFAOYSA-N
MW365.43 g/mol
LogP4.67
Rot. Bonds4

About tert-butyl 3-(4-methoxybenzoyl)-2-methyl-1H-indole-4-carboxylate

tert-butyl 3-(4-methoxybenzoyl)-2-methyl-1H-indole-4-carboxylate (PubChem CID 175701652) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is tert-butyl 3-(4-methoxybenzoyl)-2-methyl-1H-indole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-methoxybenzoyl)-2-methyl-1H-indole-4-carboxylate
PubChem CID175701652
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Nametert-butyl 3-(4-methoxybenzoyl)-2-methyl-1H-indole-4-carboxylate
SMILESCOc1ccc(C(=O)c2c(C)[nH]c3cccc(C(=O)OC(C)(C)C)c23)cc1
InChIInChI=1S/C22H23NO4/c1-13-18(20(24)14-9-11-15(26-5)12-10-14)19-16(7-6-8-17(19)23-13)21(25)27-22(2,3)4/h6-12,23H,1-5H3
InChIKeyGSDMVZNGXLNXIB-UHFFFAOYSA-N
XLogP4.67
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2,4-dioxo-1H-quinazoline-5-carboxylate
CID 135396137
2-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 69125479
(6-methoxy-2-methyl-1H-indol-3-yl)-(4-methylphenyl)methanone
CID 59430942
(4-fluorophenyl)-(6-methoxy-2-methyl-1H-indol-3-yl)methanone
CID 154187614
tert-butyl 1H-indole-4-carboxylate
CID 11206721
tert-butyl phenanthrene-4-carboxylate
CID 86199772
tert-butyl 2,4-dimethoxybenzoate
CID 63897355
(2,6-dimethoxyphenyl)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methanone
CID 141016567
tert-butyl N-(4-methoxybenzoyl)carbamate
CID 14221825
methyl 2-amino-3-(4-methoxybenzoyl)benzoate
CID 18694348
methyl 4-bromo-2-methyl-1H-indole-3-carboxylate
CID 130049441
1H-indol-7-yl-(4-methoxyphenyl)methanone
CID 141393759

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-methoxybenzoyl)-2-methyl-1H-indole-4-carboxylate?
The IUPAC name of tert-butyl 3-(4-methoxybenzoyl)-2-methyl-1H-indole-4-carboxylate (CID 175701652) is tert-butyl 3-(4-methoxybenzoyl)-2-methyl-1H-indole-4-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-methoxybenzoyl)-2-methyl-1H-indole-4-carboxylate?
The canonical SMILES for tert-butyl 3-(4-methoxybenzoyl)-2-methyl-1H-indole-4-carboxylate is COc1ccc(C(=O)c2c(C)[nH]c3cccc(C(=O)OC(C)(C)C)c23)cc1.
What is the InChIKey of tert-butyl 3-(4-methoxybenzoyl)-2-methyl-1H-indole-4-carboxylate?
The InChIKey is GSDMVZNGXLNXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4/c1-13-18(20(24)14-9-11-15(26-5)12-10-14)19-16(7-6-8-17(19)23-13)21(25)27-22(2,3)4/h6-12,23H,1-5H3.
What are the key properties of tert-butyl 3-(4-methoxybenzoyl)-2-methyl-1H-indole-4-carboxylate?
tert-butyl 3-(4-methoxybenzoyl)-2-methyl-1H-indole-4-carboxylate has a molecular weight of 365.43 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-methoxybenzoyl)-2-methyl-1H-indole-4-carboxylate is sourced from PubChem (CID 175701652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).