N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-6-ethoxy-1H-indole-2-carboxamide

C24H27N3O3 — CID 86938809

IUPACN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-6-ethoxy-1H-indole-2-carboxamide
SMILESCCOc1ccc2cc(C(=O)NCCCC(=O)N3CCc4ccccc4C3)[nH]c2c1
InChIInChI=1S/C24H27N3O3/c1-2-30-20-10-9-18-14-22(26-21(18)15-20)24(29)25-12-5-8-23(28)27-13-11-17-6-3-4-7-19(17)16-27/h3-4,6-7,9-10,14-15,26H,2,5,8,11-13,16H2,1H3,(H,25,29)
InChIKeyPBXCHZPJUCKTJZ-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.66
Rot. Bonds7

About N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-6-ethoxy-1H-indole-2-carboxamide

N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-6-ethoxy-1H-indole-2-carboxamide (PubChem CID 86938809) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-6-ethoxy-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-6-ethoxy-1H-indole-2-carboxamide
PubChem CID86938809
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-6-ethoxy-1H-indole-2-carboxamide
SMILESCCOc1ccc2cc(C(=O)NCCCC(=O)N3CCc4ccccc4C3)[nH]c2c1
InChIInChI=1S/C24H27N3O3/c1-2-30-20-10-9-18-14-22(26-21(18)15-20)24(29)25-12-5-8-23(28)27-13-11-17-6-3-4-7-19(17)16-27/h3-4,6-7,9-10,14-15,26H,2,5,8,11-13,16H2,1H3,(H,25,29)
InChIKeyPBXCHZPJUCKTJZ-UHFFFAOYSA-N
XLogP3.66
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-6-ethoxy-1H-indole-2-carboxamide with MolForge

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Related Compounds

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-(trifluoromethoxy)-1H-indole-2-carboxamide
CID 86881883
ethyl 4-[4-(1H-indole-2-carbonylamino)butanoyl]piperazine-1-carboxylate
CID 42568817
6-ethoxy-N-(3-indol-1-ylpropyl)-1H-indole-2-carboxamide
CID 52670551
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]naphthalene-2-carboxamide
CID 31882746
N-[3-[4-(dimethylamino)phenyl]propyl]-6-ethoxy-1H-indole-2-carboxamide
CID 55853367
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(4-ethoxyphenyl)acetamide
CID 110370885
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-4-(4-methoxyphenyl)-5-methylthiophene-2-carboxamide
CID 86938583
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-(phenoxymethyl)benzamide
CID 86938722
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-phenoxybenzamide
CID 86938660
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(4-ethoxyphenyl)-1-methylurea
CID 42708909
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]furan-2-carboxamide
CID 35811729
2-chloro-1-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 166403837

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-6-ethoxy-1H-indole-2-carboxamide?
The IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-6-ethoxy-1H-indole-2-carboxamide (CID 86938809) is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-6-ethoxy-1H-indole-2-carboxamide.
What is the SMILES notation for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-6-ethoxy-1H-indole-2-carboxamide?
The canonical SMILES for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-6-ethoxy-1H-indole-2-carboxamide is CCOc1ccc2cc(C(=O)NCCCC(=O)N3CCc4ccccc4C3)[nH]c2c1.
What is the InChIKey of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-6-ethoxy-1H-indole-2-carboxamide?
The InChIKey is PBXCHZPJUCKTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-2-30-20-10-9-18-14-22(26-21(18)15-20)24(29)25-12-5-8-23(28)27-13-11-17-6-3-4-7-19(17)16-27/h3-4,6-7,9-10,14-15,26H,2,5,8,11-13,16H2,1H3,(H,25,29).
What are the key properties of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-6-ethoxy-1H-indole-2-carboxamide?
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-6-ethoxy-1H-indole-2-carboxamide has a molecular weight of 405.50 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-6-ethoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 86938809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).