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

C21H27N3O3 — CID 66641153

IUPACethyl 3-(pentylcarbamoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
SMILESCCCCCNC(=O)N1C=C(C(=O)OCC)c2[nH]c3ccccc3c2CC1
InChIInChI=1S/C21H27N3O3/c1-3-5-8-12-22-21(26)24-13-11-16-15-9-6-7-10-18(15)23-19(16)17(14-24)20(25)27-4-2/h6-7,9-10,14,23H,3-5,8,11-13H2,1-2H3,(H,22,26)
InChIKeyGQXOBBHMVXAHHZ-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.83
Rot. Bonds6

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

ethyl 3-(pentylcarbamoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate (PubChem CID 66641153) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is ethyl 3-(pentylcarbamoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(pentylcarbamoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
PubChem CID66641153
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Nameethyl 3-(pentylcarbamoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
SMILESCCCCCNC(=O)N1C=C(C(=O)OCC)c2[nH]c3ccccc3c2CC1
InChIInChI=1S/C21H27N3O3/c1-3-5-8-12-22-21(26)24-13-11-16-15-9-6-7-10-18(15)23-19(16)17(14-24)20(25)27-4-2/h6-7,9-10,14,23H,3-5,8,11-13H2,1-2H3,(H,22,26)
InChIKeyGQXOBBHMVXAHHZ-UHFFFAOYSA-N
XLogP3.83
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[(2-butoxy-2-oxoethyl)carbamoyl]-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640921
ethyl 3-[(2,3,4-trifluorophenyl)carbamoyl]-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640476
ethyl 3-(4-benzoylbenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640269
ethyl 3-[butoxycarbonyl(phenyl)carbamoyl]-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 68766164
ethyl 3-(4-tert-butylbenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640594
ethyl 3-[ethyl-(2-methylphenyl)carbamoyl]-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640433
ethyl 3-[4-(trifluoromethyl)benzoyl]-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66639940
ethyl 3-(thiophene-3-carbonyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66641144
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-(6-morpholin-4-ylpyridine-3-carbonyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66641233

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(pentylcarbamoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
The IUPAC name of ethyl 3-(pentylcarbamoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate (CID 66641153) is ethyl 3-(pentylcarbamoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate.
What is the SMILES notation for ethyl 3-(pentylcarbamoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
The canonical SMILES for ethyl 3-(pentylcarbamoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate is CCCCCNC(=O)N1C=C(C(=O)OCC)c2[nH]c3ccccc3c2CC1.
What is the InChIKey of ethyl 3-(pentylcarbamoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
The InChIKey is GQXOBBHMVXAHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-3-5-8-12-22-21(26)24-13-11-16-15-9-6-7-10-18(15)23-19(16)17(14-24)20(25)27-4-2/h6-7,9-10,14,23H,3-5,8,11-13H2,1-2H3,(H,22,26).
What are the key properties of ethyl 3-(pentylcarbamoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
ethyl 3-(pentylcarbamoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate has a molecular weight of 369.47 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(pentylcarbamoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 66641153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).