1-(4-tert-butyl-3-methoxybenzoyl)-2-(pyridin-3-ylmethyl)-3H-indole-2-carboxylic acid

C27H28N2O4 — CID 11408162

IUPAC1-(4-tert-butyl-3-methoxybenzoyl)-2-(pyridin-3-ylmethyl)-3H-indole-2-carboxylic acid
SMILESCOc1cc(C(=O)N2c3ccccc3CC2(Cc2cccnc2)C(=O)O)ccc1C(C)(C)C
InChIInChI=1S/C27H28N2O4/c1-26(2,3)21-12-11-19(14-23(21)33-4)24(30)29-22-10-6-5-9-20(22)16-27(29,25(31)32)15-18-8-7-13-28-17-18/h5-14,17H,15-16H2,1-4H3,(H,31,32)
InChIKeyIAXFGQPLTDOPDJ-UHFFFAOYSA-N
MW444.53 g/mol
LogP4.66
Rot. Bonds5

About 1-(4-tert-butyl-3-methoxybenzoyl)-2-(pyridin-3-ylmethyl)-3H-indole-2-carboxylic acid

1-(4-tert-butyl-3-methoxybenzoyl)-2-(pyridin-3-ylmethyl)-3H-indole-2-carboxylic acid (PubChem CID 11408162) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is 1-(4-tert-butyl-3-methoxybenzoyl)-2-(pyridin-3-ylmethyl)-3H-indole-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-tert-butyl-3-methoxybenzoyl)-2-(pyridin-3-ylmethyl)-3H-indole-2-carboxylic acid
PubChem CID11408162
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Name1-(4-tert-butyl-3-methoxybenzoyl)-2-(pyridin-3-ylmethyl)-3H-indole-2-carboxylic acid
SMILESCOc1cc(C(=O)N2c3ccccc3CC2(Cc2cccnc2)C(=O)O)ccc1C(C)(C)C
InChIInChI=1S/C27H28N2O4/c1-26(2,3)21-12-11-19(14-23(21)33-4)24(30)29-22-10-6-5-9-20(22)16-27(29,25(31)32)15-18-8-7-13-28-17-18/h5-14,17H,15-16H2,1-4H3,(H,31,32)
InChIKeyIAXFGQPLTDOPDJ-UHFFFAOYSA-N
XLogP4.66
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-3,4-dihydroquinoline-2-carboxylic acid
CID 11385560
1-benzyl-2-(4-tert-butyl-3-methoxybenzoyl)-3H-isoindole-1-carboxylic acid
CID 11362754
1-benzyl-2-(4-tert-butyl-3-methoxybenzoyl)-3,4-dihydroisoquinoline-1-carboxylic acid
CID 11213262
dimethyl 3-benzyl-2-(4-tert-butyl-3-methoxybenzoyl)-1,4-dihydroisoquinoline-3,6-dicarboxylate
CID 142960066
methyl 2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-methylpiperazine-2-carboxylate
CID 143091664
(2R,4R,5R)-2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-(ethoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
CID 10414829
(2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-5-pyridin-2-ylpyrrolidine-2,4-dicarboxylic acid
CID 69144917
(2S,4S,5S)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-5-propan-2-yl-4-pyrazin-2-ylpyrrolidine-2-carboxylic acid
CID 10277581
(3-methoxy-4-phenylmethoxyphenyl)-(2-methyl-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)methanone
CID 167796784
benzyl 1-(4-tert-butyl-3-methoxybenzoyl)-4-(3-methoxy-3-oxoprop-1-enyl)-2-methyl-3H-indole-2-carboxylate
CID 90922899
(2R,4S,5R)-2-benzyl-1-[(4-tert-butyl-3-methoxyphenyl)-hydroxymethyl]-4-pyrazin-2-yl-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
CID 142238307
2-methylpropyl 2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-(hydroxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate
CID 90908881

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-3-methoxybenzoyl)-2-(pyridin-3-ylmethyl)-3H-indole-2-carboxylic acid?
The IUPAC name of 1-(4-tert-butyl-3-methoxybenzoyl)-2-(pyridin-3-ylmethyl)-3H-indole-2-carboxylic acid (CID 11408162) is 1-(4-tert-butyl-3-methoxybenzoyl)-2-(pyridin-3-ylmethyl)-3H-indole-2-carboxylic acid.
What is the SMILES notation for 1-(4-tert-butyl-3-methoxybenzoyl)-2-(pyridin-3-ylmethyl)-3H-indole-2-carboxylic acid?
The canonical SMILES for 1-(4-tert-butyl-3-methoxybenzoyl)-2-(pyridin-3-ylmethyl)-3H-indole-2-carboxylic acid is COc1cc(C(=O)N2c3ccccc3CC2(Cc2cccnc2)C(=O)O)ccc1C(C)(C)C.
What is the InChIKey of 1-(4-tert-butyl-3-methoxybenzoyl)-2-(pyridin-3-ylmethyl)-3H-indole-2-carboxylic acid?
The InChIKey is IAXFGQPLTDOPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-26(2,3)21-12-11-19(14-23(21)33-4)24(30)29-22-10-6-5-9-20(22)16-27(29,25(31)32)15-18-8-7-13-28-17-18/h5-14,17H,15-16H2,1-4H3,(H,31,32).
What are the key properties of 1-(4-tert-butyl-3-methoxybenzoyl)-2-(pyridin-3-ylmethyl)-3H-indole-2-carboxylic acid?
1-(4-tert-butyl-3-methoxybenzoyl)-2-(pyridin-3-ylmethyl)-3H-indole-2-carboxylic acid has a molecular weight of 444.53 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-3-methoxybenzoyl)-2-(pyridin-3-ylmethyl)-3H-indole-2-carboxylic acid is sourced from PubChem (CID 11408162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).