ethyl 2-[(1-butyl-3-methylindole-2-carbonyl)amino]-5-ethylthiophene-3-carboxylate

C23H28N2O3S — CID 110503547

IUPACethyl 2-[(1-butyl-3-methylindole-2-carbonyl)amino]-5-ethylthiophene-3-carboxylate
SMILESCCCCn1c(C(=O)Nc2sc(CC)cc2C(=O)OCC)c(C)c2ccccc21
InChIInChI=1S/C23H28N2O3S/c1-5-8-13-25-19-12-10-9-11-17(19)15(4)20(25)21(26)24-22-18(23(27)28-7-3)14-16(6-2)29-22/h9-12,14H,5-8,13H2,1-4H3,(H,24,26)
InChIKeyHSVRPSPCUKOKJP-UHFFFAOYSA-N
MW412.56 g/mol
LogP5.80
Rot. Bonds8

About ethyl 2-[(1-butyl-3-methylindole-2-carbonyl)amino]-5-ethylthiophene-3-carboxylate

ethyl 2-[(1-butyl-3-methylindole-2-carbonyl)amino]-5-ethylthiophene-3-carboxylate (PubChem CID 110503547) has the molecular formula C23H28N2O3S and a molecular weight of 412.56 g/mol. Its IUPAC name is ethyl 2-[(1-butyl-3-methylindole-2-carbonyl)amino]-5-ethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1-butyl-3-methylindole-2-carbonyl)amino]-5-ethylthiophene-3-carboxylate
PubChem CID110503547
Molecular FormulaC23H28N2O3S
Molecular Weight412.56 g/mol
Exact Mass412.18
IUPAC Nameethyl 2-[(1-butyl-3-methylindole-2-carbonyl)amino]-5-ethylthiophene-3-carboxylate
SMILESCCCCn1c(C(=O)Nc2sc(CC)cc2C(=O)OCC)c(C)c2ccccc21
InChIInChI=1S/C23H28N2O3S/c1-5-8-13-25-19-12-10-9-11-17(19)15(4)20(25)21(26)24-22-18(23(27)28-7-3)14-16(6-2)29-22/h9-12,14H,5-8,13H2,1-4H3,(H,24,26)
InChIKeyHSVRPSPCUKOKJP-UHFFFAOYSA-N
XLogP5.80
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.56
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]-5-ethylthiophene-3-carboxylate
CID 110504013
ethyl 4-[(1-butyl-3-methylindole-2-carbonyl)amino]benzoate
CID 110501209
methyl 2-[(1-butyl-3-methylindole-2-carbonyl)amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate
CID 110503561
ethyl 2-[(1-butyl-3-methylindole-2-carbonyl)amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate
CID 110503541
ethyl 2-[(1-butyl-6-oxopyridazine-3-carbonyl)amino]-5-ethylthiophene-3-carboxylate
CID 51152378
ethyl 2-[(1-butyl-3-methylindole-2-carbonyl)amino]-4-(4-nitrophenyl)thiophene-3-carboxylate
CID 110503552
1-butyl-3-methyl-N-pyridin-4-ylindole-2-carboxamide
CID 110501411
1-butyl-N-(2,6-dichlorophenyl)-3-methylindole-2-carboxamide
CID 110501258
1-butyl-3-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]indole-2-carboxamide
CID 110503514
methyl 3-[(1-butyl-3-methylindole-2-carbonyl)amino]-4-chlorobenzoate
CID 110501319
ethyl 5-ethyl-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylate
CID 964645
1-butyl-N-(4-tert-butylphenyl)-3-methylindole-2-carboxamide
CID 110501283

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1-butyl-3-methylindole-2-carbonyl)amino]-5-ethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(1-butyl-3-methylindole-2-carbonyl)amino]-5-ethylthiophene-3-carboxylate (CID 110503547) is ethyl 2-[(1-butyl-3-methylindole-2-carbonyl)amino]-5-ethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(1-butyl-3-methylindole-2-carbonyl)amino]-5-ethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(1-butyl-3-methylindole-2-carbonyl)amino]-5-ethylthiophene-3-carboxylate is CCCCn1c(C(=O)Nc2sc(CC)cc2C(=O)OCC)c(C)c2ccccc21.
What is the InChIKey of ethyl 2-[(1-butyl-3-methylindole-2-carbonyl)amino]-5-ethylthiophene-3-carboxylate?
The InChIKey is HSVRPSPCUKOKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3S/c1-5-8-13-25-19-12-10-9-11-17(19)15(4)20(25)21(26)24-22-18(23(27)28-7-3)14-16(6-2)29-22/h9-12,14H,5-8,13H2,1-4H3,(H,24,26).
What are the key properties of ethyl 2-[(1-butyl-3-methylindole-2-carbonyl)amino]-5-ethylthiophene-3-carboxylate?
ethyl 2-[(1-butyl-3-methylindole-2-carbonyl)amino]-5-ethylthiophene-3-carboxylate has a molecular weight of 412.56 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-butyl-3-methylindole-2-carbonyl)amino]-5-ethylthiophene-3-carboxylate is sourced from PubChem (CID 110503547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).