ethyl 2-[(1-butyl-3-methylindole-2-carbonyl)amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate

C30H34N2O4S — CID 110503541

IUPACethyl 2-[(1-butyl-3-methylindole-2-carbonyl)amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate
SMILESCCCCn1c(C(=O)Nc2scc(-c3ccc(OCCC)cc3)c2C(=O)OCC)c(C)c2ccccc21
InChIInChI=1S/C30H34N2O4S/c1-5-8-17-32-25-12-10-9-11-23(25)20(4)27(32)28(33)31-29-26(30(34)35-7-3)24(19-37-29)21-13-15-22(16-14-21)36-18-6-2/h9-16,19H,5-8,17-18H2,1-4H3,(H,31,33)
InChIKeyIVNNUXWXGZNPIP-UHFFFAOYSA-N
MW518.68 g/mol
LogP7.70
Rot. Bonds11

About ethyl 2-[(1-butyl-3-methylindole-2-carbonyl)amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate

ethyl 2-[(1-butyl-3-methylindole-2-carbonyl)amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate (PubChem CID 110503541) has the molecular formula C30H34N2O4S and a molecular weight of 518.68 g/mol. Its IUPAC name is ethyl 2-[(1-butyl-3-methylindole-2-carbonyl)amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1-butyl-3-methylindole-2-carbonyl)amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate
PubChem CID110503541
Molecular FormulaC30H34N2O4S
Molecular Weight518.68 g/mol
Exact Mass518.22
IUPAC Nameethyl 2-[(1-butyl-3-methylindole-2-carbonyl)amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate
SMILESCCCCn1c(C(=O)Nc2scc(-c3ccc(OCCC)cc3)c2C(=O)OCC)c(C)c2ccccc21
InChIInChI=1S/C30H34N2O4S/c1-5-8-17-32-25-12-10-9-11-23(25)20(4)27(32)28(33)31-29-26(30(34)35-7-3)24(19-37-29)21-13-15-22(16-14-21)36-18-6-2/h9-16,19H,5-8,17-18H2,1-4H3,(H,31,33)
InChIKeyIVNNUXWXGZNPIP-UHFFFAOYSA-N
XLogP7.70
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.68
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-[(1-butyl-3-methylindole-2-carbonyl)amino]-4-(4-nitrophenyl)thiophene-3-carboxylate
CID 110503552
ethyl 4-(3,4-dimethylphenyl)-2-[(1-ethyl-3-methylindole-2-carbonyl)amino]thiophene-3-carboxylate
CID 110503622
ethyl 2-[(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate
CID 110503820
ethyl 4-(4-ethoxyphenyl)-2-[(1-ethyl-3-methylindole-2-carbonyl)amino]-5-methylthiophene-3-carboxylate
CID 110503642
ethyl 2-benzamido-4-(4-ethoxyphenyl)thiophene-3-carboxylate
CID 2218990
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]-5-ethylthiophene-3-carboxylate
CID 110503547
ethyl 4-[(1-butyl-3-methylindole-2-carbonyl)amino]benzoate
CID 110501209
methyl 2-[(2-chlorobenzoyl)amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate
CID 2241801
ethyl 2-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate
CID 84563502
ethyl 4-(4-ethoxyphenyl)-2-[(2-methoxybenzoyl)amino]thiophene-3-carboxylate
CID 23960473
ethyl 2-[(5-chloro-1-ethyl-3-methylindole-2-carbonyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate
CID 110503901

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1-butyl-3-methylindole-2-carbonyl)amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(1-butyl-3-methylindole-2-carbonyl)amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate (CID 110503541) is ethyl 2-[(1-butyl-3-methylindole-2-carbonyl)amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(1-butyl-3-methylindole-2-carbonyl)amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(1-butyl-3-methylindole-2-carbonyl)amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate is CCCCn1c(C(=O)Nc2scc(-c3ccc(OCCC)cc3)c2C(=O)OCC)c(C)c2ccccc21.
What is the InChIKey of ethyl 2-[(1-butyl-3-methylindole-2-carbonyl)amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate?
The InChIKey is IVNNUXWXGZNPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O4S/c1-5-8-17-32-25-12-10-9-11-23(25)20(4)27(32)28(33)31-29-26(30(34)35-7-3)24(19-37-29)21-13-15-22(16-14-21)36-18-6-2/h9-16,19H,5-8,17-18H2,1-4H3,(H,31,33).
What are the key properties of ethyl 2-[(1-butyl-3-methylindole-2-carbonyl)amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate?
ethyl 2-[(1-butyl-3-methylindole-2-carbonyl)amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate has a molecular weight of 518.68 g/mol, XLogP of 7.70, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-butyl-3-methylindole-2-carbonyl)amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 110503541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).