ethyl 6-[cyclohexanecarbonyl(methyl)amino]-2-(thiophene-2-carbonylamino)-1H-indole-3-carboxylate

C24H27N3O4S — CID 73056316

IUPACethyl 6-[cyclohexanecarbonyl(methyl)amino]-2-(thiophene-2-carbonylamino)-1H-indole-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cccs2)[nH]c2cc(N(C)C(=O)C3CCCCC3)ccc12
InChIInChI=1S/C24H27N3O4S/c1-3-31-24(30)20-17-12-11-16(27(2)23(29)15-8-5-4-6-9-15)14-18(17)25-21(20)26-22(28)19-10-7-13-32-19/h7,10-15,25H,3-6,8-9H2,1-2H3,(H,26,28)
InChIKeyZWWKTCDWKBCNGA-UHFFFAOYSA-N
MW453.56 g/mol
LogP5.20
Rot. Bonds6

About ethyl 6-[cyclohexanecarbonyl(methyl)amino]-2-(thiophene-2-carbonylamino)-1H-indole-3-carboxylate

ethyl 6-[cyclohexanecarbonyl(methyl)amino]-2-(thiophene-2-carbonylamino)-1H-indole-3-carboxylate (PubChem CID 73056316) has the molecular formula C24H27N3O4S and a molecular weight of 453.56 g/mol. Its IUPAC name is ethyl 6-[cyclohexanecarbonyl(methyl)amino]-2-(thiophene-2-carbonylamino)-1H-indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[cyclohexanecarbonyl(methyl)amino]-2-(thiophene-2-carbonylamino)-1H-indole-3-carboxylate
PubChem CID73056316
Molecular FormulaC24H27N3O4S
Molecular Weight453.56 g/mol
Exact Mass453.17
IUPAC Nameethyl 6-[cyclohexanecarbonyl(methyl)amino]-2-(thiophene-2-carbonylamino)-1H-indole-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cccs2)[nH]c2cc(N(C)C(=O)C3CCCCC3)ccc12
InChIInChI=1S/C24H27N3O4S/c1-3-31-24(30)20-17-12-11-16(27(2)23(29)15-8-5-4-6-9-15)14-18(17)25-21(20)26-22(28)19-10-7-13-32-19/h7,10-15,25H,3-6,8-9H2,1-2H3,(H,26,28)
InChIKeyZWWKTCDWKBCNGA-UHFFFAOYSA-N
XLogP5.20
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.56
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-[cyclopentanecarbonyl(methyl)amino]-N-ethyl-2-(thiophene-2-carbonylamino)-1H-indole-3-carboxamide
CID 73054304
6-[cyclohexanecarbonyl(methyl)amino]-N-propan-2-yl-2-(thiophene-2-carbonylamino)-1H-indole-3-carboxamide
CID 73055442
6-[cyclohexanecarbonyl(methyl)amino]-N-cyclopropyl-2-(thiophene-2-carbonylamino)-1H-indole-3-carboxamide
CID 73055443
2-[(4-cyanocyclohexa-1,3-diene-1-carbonyl)amino]-6-[cyclohexanecarbonyl(methyl)amino]-1H-indole-3-carboxamide
CID 123513734
2-amino-6-[cyclohexanecarbonyl(methyl)amino]-N-propan-2-yl-1H-indole-3-carboxamide
CID 123744950
N-[6-[cyclohexanecarbonyl(methyl)amino]-3-(cyclohexylcarbamoyl)-1H-indol-2-yl]-1,3-thiazole-4-carboxamide
CID 73056034
2-amino-6-[cyclohexanecarbonyl(methyl)amino]-N-(2-methoxyethyl)-1H-indole-3-carboxamide
CID 123589698
6-[cyclohexanecarbonyl(methyl)amino]-2-[(3-fluoro-6-methylcyclohexa-1,3-diene-1-carbonyl)amino]-N-methyl-1H-indole-3-carboxamide
CID 144568392
N-[1-(3-amino-3-oxopropyl)-5-[cyclopentanecarbonyl(methyl)amino]benzimidazol-2-yl]thiophene-2-carboxamide
CID 58742868
ethyl 5-bromo-4-(2-methylpropyl)-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate
CID 23996164
ethyl 4-carbamoyl-2-methyl-5-(thiophene-2-carbonylamino)furan-3-carboxylate
CID 108733797
N-methyl-N-(4-methylphenyl)cyclohexanecarboxamide
CID 142999335

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[cyclohexanecarbonyl(methyl)amino]-2-(thiophene-2-carbonylamino)-1H-indole-3-carboxylate?
The IUPAC name of ethyl 6-[cyclohexanecarbonyl(methyl)amino]-2-(thiophene-2-carbonylamino)-1H-indole-3-carboxylate (CID 73056316) is ethyl 6-[cyclohexanecarbonyl(methyl)amino]-2-(thiophene-2-carbonylamino)-1H-indole-3-carboxylate.
What is the SMILES notation for ethyl 6-[cyclohexanecarbonyl(methyl)amino]-2-(thiophene-2-carbonylamino)-1H-indole-3-carboxylate?
The canonical SMILES for ethyl 6-[cyclohexanecarbonyl(methyl)amino]-2-(thiophene-2-carbonylamino)-1H-indole-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cccs2)[nH]c2cc(N(C)C(=O)C3CCCCC3)ccc12.
What is the InChIKey of ethyl 6-[cyclohexanecarbonyl(methyl)amino]-2-(thiophene-2-carbonylamino)-1H-indole-3-carboxylate?
The InChIKey is ZWWKTCDWKBCNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4S/c1-3-31-24(30)20-17-12-11-16(27(2)23(29)15-8-5-4-6-9-15)14-18(17)25-21(20)26-22(28)19-10-7-13-32-19/h7,10-15,25H,3-6,8-9H2,1-2H3,(H,26,28).
What are the key properties of ethyl 6-[cyclohexanecarbonyl(methyl)amino]-2-(thiophene-2-carbonylamino)-1H-indole-3-carboxylate?
ethyl 6-[cyclohexanecarbonyl(methyl)amino]-2-(thiophene-2-carbonylamino)-1H-indole-3-carboxylate has a molecular weight of 453.56 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[cyclohexanecarbonyl(methyl)amino]-2-(thiophene-2-carbonylamino)-1H-indole-3-carboxylate is sourced from PubChem (CID 73056316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).