methyl 2-[(1-butyl-3-methylindole-2-carbonyl)amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate

C28H30N2O3S — CID 110503561

IUPACmethyl 2-[(1-butyl-3-methylindole-2-carbonyl)amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCCCCn1c(C(=O)Nc2sc(C)c(-c3ccc(C)cc3)c2C(=O)OC)c(C)c2ccccc21
InChIInChI=1S/C28H30N2O3S/c1-6-7-16-30-22-11-9-8-10-21(22)18(3)25(30)26(31)29-27-24(28(32)33-5)23(19(4)34-27)20-14-12-17(2)13-15-20/h8-15H,6-7,16H2,1-5H3,(H,29,31)
InChIKeyOYRMQJRGXSDERP-UHFFFAOYSA-N
MW474.63 g/mol
LogP7.13
Rot. Bonds7

About methyl 2-[(1-butyl-3-methylindole-2-carbonyl)amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate

methyl 2-[(1-butyl-3-methylindole-2-carbonyl)amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate (PubChem CID 110503561) has the molecular formula C28H30N2O3S and a molecular weight of 474.63 g/mol. Its IUPAC name is methyl 2-[(1-butyl-3-methylindole-2-carbonyl)amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1-butyl-3-methylindole-2-carbonyl)amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate
PubChem CID110503561
Molecular FormulaC28H30N2O3S
Molecular Weight474.63 g/mol
Exact Mass474.20
IUPAC Namemethyl 2-[(1-butyl-3-methylindole-2-carbonyl)amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCCCCn1c(C(=O)Nc2sc(C)c(-c3ccc(C)cc3)c2C(=O)OC)c(C)c2ccccc21
InChIInChI=1S/C28H30N2O3S/c1-6-7-16-30-22-11-9-8-10-21(22)18(3)25(30)26(31)29-27-24(28(32)33-5)23(19(4)34-27)20-14-12-17(2)13-15-20/h8-15H,6-7,16H2,1-5H3,(H,29,31)
InChIKeyOYRMQJRGXSDERP-UHFFFAOYSA-N
XLogP7.13
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.63
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(4-ethoxyphenyl)-2-[(1-ethyl-3-methylindole-2-carbonyl)amino]-5-methylthiophene-3-carboxylate
CID 110503642
ethyl 2-[(1-butyl-3-methylindole-2-carbonyl)amino]-5-ethylthiophene-3-carboxylate
CID 110503547
1-butyl-3-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]indole-2-carboxamide
CID 110503514
ethyl 2-[(1-butyl-3-methylindole-2-carbonyl)amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate
CID 110503541
ethyl 4-[(1-butyl-3-methylindole-2-carbonyl)amino]benzoate
CID 110501209
ethyl 2-[(1-butyl-3-methylindole-2-carbonyl)amino]-4-(4-nitrophenyl)thiophene-3-carboxylate
CID 110503552
methyl 3-[(1-butyl-3-methylindole-2-carbonyl)amino]-4-chlorobenzoate
CID 110501319
1-butyl-N-(2,6-dichlorophenyl)-3-methylindole-2-carboxamide
CID 110501258
1-butyl-3-methyl-N-pyridin-4-ylindole-2-carboxamide
CID 110501411
1-butyl-N-(4-tert-butylphenyl)-3-methylindole-2-carboxamide
CID 110501283
1-butyl-N-(6-chloro-2-pyridinyl)-3-methylindole-2-carboxamide
CID 110501404
1-butyl-3-methyl-N-(4-methyl-2-pyridinyl)indole-2-carboxamide
CID 110501362

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-butyl-3-methylindole-2-carbonyl)amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate?
The IUPAC name of methyl 2-[(1-butyl-3-methylindole-2-carbonyl)amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate (CID 110503561) is methyl 2-[(1-butyl-3-methylindole-2-carbonyl)amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(1-butyl-3-methylindole-2-carbonyl)amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(1-butyl-3-methylindole-2-carbonyl)amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate is CCCCn1c(C(=O)Nc2sc(C)c(-c3ccc(C)cc3)c2C(=O)OC)c(C)c2ccccc21.
What is the InChIKey of methyl 2-[(1-butyl-3-methylindole-2-carbonyl)amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate?
The InChIKey is OYRMQJRGXSDERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O3S/c1-6-7-16-30-22-11-9-8-10-21(22)18(3)25(30)26(31)29-27-24(28(32)33-5)23(19(4)34-27)20-14-12-17(2)13-15-20/h8-15H,6-7,16H2,1-5H3,(H,29,31).
What are the key properties of methyl 2-[(1-butyl-3-methylindole-2-carbonyl)amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate?
methyl 2-[(1-butyl-3-methylindole-2-carbonyl)amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate has a molecular weight of 474.63 g/mol, XLogP of 7.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-butyl-3-methylindole-2-carbonyl)amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 110503561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).