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

C27H27N3O5S — CID 110503552

IUPACethyl 2-[(1-butyl-3-methylindole-2-carbonyl)amino]-4-(4-nitrophenyl)thiophene-3-carboxylate
SMILESCCCCn1c(C(=O)Nc2scc(-c3ccc([N+](=O)[O-])cc3)c2C(=O)OCC)c(C)c2ccccc21
InChIInChI=1S/C27H27N3O5S/c1-4-6-15-29-22-10-8-7-9-20(22)17(3)24(29)25(31)28-26-23(27(32)35-5-2)21(16-36-26)18-11-13-19(14-12-18)30(33)34/h7-14,16H,4-6,15H2,1-3H3,(H,28,31)
InChIKeyDHEMDEJFWTXWCW-UHFFFAOYSA-N
MW505.60 g/mol
LogP6.82
Rot. Bonds9

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

ethyl 2-[(1-butyl-3-methylindole-2-carbonyl)amino]-4-(4-nitrophenyl)thiophene-3-carboxylate (PubChem CID 110503552) has the molecular formula C27H27N3O5S and a molecular weight of 505.60 g/mol. Its IUPAC name is ethyl 2-[(1-butyl-3-methylindole-2-carbonyl)amino]-4-(4-nitrophenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1-butyl-3-methylindole-2-carbonyl)amino]-4-(4-nitrophenyl)thiophene-3-carboxylate
PubChem CID110503552
Molecular FormulaC27H27N3O5S
Molecular Weight505.60 g/mol
Exact Mass505.17
IUPAC Nameethyl 2-[(1-butyl-3-methylindole-2-carbonyl)amino]-4-(4-nitrophenyl)thiophene-3-carboxylate
SMILESCCCCn1c(C(=O)Nc2scc(-c3ccc([N+](=O)[O-])cc3)c2C(=O)OCC)c(C)c2ccccc21
InChIInChI=1S/C27H27N3O5S/c1-4-6-15-29-22-10-8-7-9-20(22)17(3)24(29)25(31)28-26-23(27(32)35-5-2)21(16-36-26)18-11-13-19(14-12-18)30(33)34/h7-14,16H,4-6,15H2,1-3H3,(H,28,31)
InChIKeyDHEMDEJFWTXWCW-UHFFFAOYSA-N
XLogP6.82
TPSA103.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.60
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(1-butyl-3-methylindole-2-carbonyl)amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate
CID 110503541
ethyl 4-(3,4-dimethylphenyl)-2-[(1-ethyl-3-methylindole-2-carbonyl)amino]thiophene-3-carboxylate
CID 110503622
ethyl 2-(3-indol-1-ylpropanoylamino)-4-(4-nitrophenyl)thiophene-3-carboxylate
CID 84563543
ethyl 2-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]-4-(4-nitrophenyl)thiophene-3-carboxylate
CID 110503273
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
ethyl 4-(3-methylphenyl)-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 1229733
ethyl 2-[[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 22198561
ethyl 4-(4-methylphenyl)-2-[3-(4-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 4095036
ethyl 2-[(5-chloro-1-ethyl-3-methylindole-2-carbonyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate
CID 110503901
ethyl 2-[[2-(6-nitroindazol-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 16961526

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1-butyl-3-methylindole-2-carbonyl)amino]-4-(4-nitrophenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(1-butyl-3-methylindole-2-carbonyl)amino]-4-(4-nitrophenyl)thiophene-3-carboxylate (CID 110503552) is ethyl 2-[(1-butyl-3-methylindole-2-carbonyl)amino]-4-(4-nitrophenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(1-butyl-3-methylindole-2-carbonyl)amino]-4-(4-nitrophenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(1-butyl-3-methylindole-2-carbonyl)amino]-4-(4-nitrophenyl)thiophene-3-carboxylate is CCCCn1c(C(=O)Nc2scc(-c3ccc([N+](=O)[O-])cc3)c2C(=O)OCC)c(C)c2ccccc21.
What is the InChIKey of ethyl 2-[(1-butyl-3-methylindole-2-carbonyl)amino]-4-(4-nitrophenyl)thiophene-3-carboxylate?
The InChIKey is DHEMDEJFWTXWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O5S/c1-4-6-15-29-22-10-8-7-9-20(22)17(3)24(29)25(31)28-26-23(27(32)35-5-2)21(16-36-26)18-11-13-19(14-12-18)30(33)34/h7-14,16H,4-6,15H2,1-3H3,(H,28,31).
What are the key properties of ethyl 2-[(1-butyl-3-methylindole-2-carbonyl)amino]-4-(4-nitrophenyl)thiophene-3-carboxylate?
ethyl 2-[(1-butyl-3-methylindole-2-carbonyl)amino]-4-(4-nitrophenyl)thiophene-3-carboxylate has a molecular weight of 505.60 g/mol, XLogP of 6.82, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-butyl-3-methylindole-2-carbonyl)amino]-4-(4-nitrophenyl)thiophene-3-carboxylate is sourced from PubChem (CID 110503552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).