ethyl 3-(thiophene-3-carbonyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate

C20H18N2O3S — CID 66641144

IUPACethyl 3-(thiophene-3-carbonyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
SMILESCCOC(=O)C1=CN(C(=O)c2ccsc2)CCc2c1[nH]c1ccccc21
InChIInChI=1S/C20H18N2O3S/c1-2-25-20(24)16-11-22(19(23)13-8-10-26-12-13)9-7-15-14-5-3-4-6-17(14)21-18(15)16/h3-6,8,10-12,21H,2,7,9H2,1H3
InChIKeyQXHPOCDEYAKFFL-UHFFFAOYSA-N
MW366.44 g/mol
LogP3.83
Rot. Bonds3

About ethyl 3-(thiophene-3-carbonyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate

ethyl 3-(thiophene-3-carbonyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate (PubChem CID 66641144) has the molecular formula C20H18N2O3S and a molecular weight of 366.44 g/mol. Its IUPAC name is ethyl 3-(thiophene-3-carbonyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(thiophene-3-carbonyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
PubChem CID66641144
Molecular FormulaC20H18N2O3S
Molecular Weight366.44 g/mol
Exact Mass366.10
IUPAC Nameethyl 3-(thiophene-3-carbonyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
SMILESCCOC(=O)C1=CN(C(=O)c2ccsc2)CCc2c1[nH]c1ccccc21
InChIInChI=1S/C20H18N2O3S/c1-2-25-20(24)16-11-22(19(23)13-8-10-26-12-13)9-7-15-14-5-3-4-6-17(14)21-18(15)16/h3-6,8,10-12,21H,2,7,9H2,1H3
InChIKeyQXHPOCDEYAKFFL-UHFFFAOYSA-N
XLogP3.83
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(4-benzoylbenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640269
ethyl 3-(4-tert-butylbenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640594
ethyl 3-[4-(trifluoromethyl)benzoyl]-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66639940
ethyl 3-(3-methyl-1-benzofuran-2-carbonyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640854
ethyl 3-(4-chloro-2-methylbenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66641043
ethyl 3-benzoyl-7-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640504
ethyl 3-[ethyl-(2-methylphenyl)carbamoyl]-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640433
ethyl 3-(6-morpholin-4-ylpyridine-3-carbonyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66641233
ethyl 3-(pentylcarbamoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66641153
ethyl 3-[(2-butoxy-2-oxoethyl)carbamoyl]-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640921
ethyl 9-bromo-3-(4-chlorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640793
ethyl 3-[(2,3,4-trifluorophenyl)carbamoyl]-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640476

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(thiophene-3-carbonyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
The IUPAC name of ethyl 3-(thiophene-3-carbonyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate (CID 66641144) is ethyl 3-(thiophene-3-carbonyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate.
What is the SMILES notation for ethyl 3-(thiophene-3-carbonyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
The canonical SMILES for ethyl 3-(thiophene-3-carbonyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate is CCOC(=O)C1=CN(C(=O)c2ccsc2)CCc2c1[nH]c1ccccc21.
What is the InChIKey of ethyl 3-(thiophene-3-carbonyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
The InChIKey is QXHPOCDEYAKFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3S/c1-2-25-20(24)16-11-22(19(23)13-8-10-26-12-13)9-7-15-14-5-3-4-6-17(14)21-18(15)16/h3-6,8,10-12,21H,2,7,9H2,1H3.
What are the key properties of ethyl 3-(thiophene-3-carbonyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
ethyl 3-(thiophene-3-carbonyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate has a molecular weight of 366.44 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(thiophene-3-carbonyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 66641144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).