1-(4-butoxybenzoyl)-2-methylindole-3-carboxamide

C21H22N2O3 — CID 91690683

IUPAC1-(4-butoxybenzoyl)-2-methylindole-3-carboxamide
SMILESCCCCOc1ccc(C(=O)n2c(C)c(C(N)=O)c3ccccc32)cc1
InChIInChI=1S/C21H22N2O3/c1-3-4-13-26-16-11-9-15(10-12-16)21(25)23-14(2)19(20(22)24)17-7-5-6-8-18(17)23/h5-12H,3-4,13H2,1-2H3,(H2,22,24)
InChIKeyBAIIIHHQNNGCPH-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.92
Rot. Bonds6

About 1-(4-butoxybenzoyl)-2-methylindole-3-carboxamide

1-(4-butoxybenzoyl)-2-methylindole-3-carboxamide (PubChem CID 91690683) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 1-(4-butoxybenzoyl)-2-methylindole-3-carboxamide.

Molecular Properties

Compound Name1-(4-butoxybenzoyl)-2-methylindole-3-carboxamide
PubChem CID91690683
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name1-(4-butoxybenzoyl)-2-methylindole-3-carboxamide
SMILESCCCCOc1ccc(C(=O)n2c(C)c(C(N)=O)c3ccccc32)cc1
InChIInChI=1S/C21H22N2O3/c1-3-4-13-26-16-11-9-15(10-12-16)21(25)23-14(2)19(20(22)24)17-7-5-6-8-18(17)23/h5-12H,3-4,13H2,1-2H3,(H2,22,24)
InChIKeyBAIIIHHQNNGCPH-UHFFFAOYSA-N
XLogP3.92
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-(4-phenylmethoxybenzoyl)indole-3-carbohydrazide
CID 99971684
2-methyl-1-(3-propoxybenzoyl)indole-3-carboxylic acid
CID 91690627
1-(3,4-dichlorobenzoyl)-2-methylindole-3-carboxamide
CID 91690481
1-(4-ethylbenzoyl)-2-methylindole-3-carbohydrazide
CID 91690237
1-(2-chlorobenzoyl)-2-methylindole-3-carboxamide
CID 91690357
2-[1-(4-butoxybenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid
CID 11395329
2-methyl-1-[2-(2-methylphenoxy)acetyl]indole-3-carboxamide
CID 99965412
[3-(hydroxymethyl)-2-methylindol-1-yl]-(4-phenylmethoxyphenyl)methanone
CID 99971797
butyl 4-[[4-(2-carbazol-9-ylethoxy)phenyl]diazenyl]benzoate
CID 15503762
1-(4-propoxybenzoyl)indole-3-carbonitrile
CID 91689446
1-[2-(2-fluorophenoxy)acetyl]-2-methylindole-3-carboxamide
CID 99965963
2-methyl-1-(naphthalene-2-carbonyl)indole-3-carboxylic acid
CID 91690277

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxybenzoyl)-2-methylindole-3-carboxamide?
The IUPAC name of 1-(4-butoxybenzoyl)-2-methylindole-3-carboxamide (CID 91690683) is 1-(4-butoxybenzoyl)-2-methylindole-3-carboxamide.
What is the SMILES notation for 1-(4-butoxybenzoyl)-2-methylindole-3-carboxamide?
The canonical SMILES for 1-(4-butoxybenzoyl)-2-methylindole-3-carboxamide is CCCCOc1ccc(C(=O)n2c(C)c(C(N)=O)c3ccccc32)cc1.
What is the InChIKey of 1-(4-butoxybenzoyl)-2-methylindole-3-carboxamide?
The InChIKey is BAIIIHHQNNGCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-3-4-13-26-16-11-9-15(10-12-16)21(25)23-14(2)19(20(22)24)17-7-5-6-8-18(17)23/h5-12H,3-4,13H2,1-2H3,(H2,22,24).
What are the key properties of 1-(4-butoxybenzoyl)-2-methylindole-3-carboxamide?
1-(4-butoxybenzoyl)-2-methylindole-3-carboxamide has a molecular weight of 350.42 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxybenzoyl)-2-methylindole-3-carboxamide is sourced from PubChem (CID 91690683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).