1-[4-(cyclohexylmethoxy)phenyl]-2-(1H-indol-3-yl)ethane-1,2-dione

C23H23NO3 — CID 139807213

IUPAC1-[4-(cyclohexylmethoxy)phenyl]-2-(1H-indol-3-yl)ethane-1,2-dione
SMILESO=C(C(=O)c1c[nH]c2ccccc12)c1ccc(OCC2CCCCC2)cc1
InChIInChI=1S/C23H23NO3/c25-22(23(26)20-14-24-21-9-5-4-8-19(20)21)17-10-12-18(13-11-17)27-15-16-6-2-1-3-7-16/h4-5,8-14,16,24H,1-3,6-7,15H2
InChIKeyNQNJYVAWJQFGTN-UHFFFAOYSA-N
MW361.44 g/mol
LogP5.19
Rot. Bonds6

About 1-[4-(cyclohexylmethoxy)phenyl]-2-(1H-indol-3-yl)ethane-1,2-dione

1-[4-(cyclohexylmethoxy)phenyl]-2-(1H-indol-3-yl)ethane-1,2-dione (PubChem CID 139807213) has the molecular formula C23H23NO3 and a molecular weight of 361.44 g/mol. Its IUPAC name is 1-[4-(cyclohexylmethoxy)phenyl]-2-(1H-indol-3-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[4-(cyclohexylmethoxy)phenyl]-2-(1H-indol-3-yl)ethane-1,2-dione
PubChem CID139807213
Molecular FormulaC23H23NO3
Molecular Weight361.44 g/mol
Exact Mass361.17
IUPAC Name1-[4-(cyclohexylmethoxy)phenyl]-2-(1H-indol-3-yl)ethane-1,2-dione
SMILESO=C(C(=O)c1c[nH]c2ccccc12)c1ccc(OCC2CCCCC2)cc1
InChIInChI=1S/C23H23NO3/c25-22(23(26)20-14-24-21-9-5-4-8-19(20)21)17-10-12-18(13-11-17)27-15-16-6-2-1-3-7-16/h4-5,8-14,16,24H,1-3,6-7,15H2
InChIKeyNQNJYVAWJQFGTN-UHFFFAOYSA-N
XLogP5.19
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.44
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-cyclohexyl-1-(1H-indol-3-yl)propan-1-one
CID 43339260
cyclohexylmethoxybenzene
CID 14399287
cyclopentyl(1H-indol-3-yl)methanone
CID 14069740
[4-(cyclopentylmethoxy)phenyl]-cyclopropylmethanone
CID 6482543
N-(2-cyclopentylethyl)-1H-indole-3-carboxamide
CID 47267271
N-[2-(hydroxymethyl)cyclopentyl]-1H-indole-3-carboxamide
CID 103774231
4-(cyclohexylmethoxy)-N-[(4-hydroxypyrrolidin-3-yl)methyl]benzamide
CID 120943780
2-[cyclobutyl(methyl)amino]-1-(1H-indol-3-yl)ethanone
CID 113246464
cyclopropyl(1H-indol-3-yl)methanone
CID 965839
N-(2-amino-2-oxoethyl)-N-cyclopentyl-1H-indole-3-carboxamide
CID 60958792
1-[4-(cyclobutylmethoxy)phenyl]propan-1-one
CID 65459422
ethyl 2-[cyclohexyl-[2-(1H-indol-3-yl)-2-oxoacetyl]amino]acetate
CID 143885849

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclohexylmethoxy)phenyl]-2-(1H-indol-3-yl)ethane-1,2-dione?
The IUPAC name of 1-[4-(cyclohexylmethoxy)phenyl]-2-(1H-indol-3-yl)ethane-1,2-dione (CID 139807213) is 1-[4-(cyclohexylmethoxy)phenyl]-2-(1H-indol-3-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[4-(cyclohexylmethoxy)phenyl]-2-(1H-indol-3-yl)ethane-1,2-dione?
The canonical SMILES for 1-[4-(cyclohexylmethoxy)phenyl]-2-(1H-indol-3-yl)ethane-1,2-dione is O=C(C(=O)c1c[nH]c2ccccc12)c1ccc(OCC2CCCCC2)cc1.
What is the InChIKey of 1-[4-(cyclohexylmethoxy)phenyl]-2-(1H-indol-3-yl)ethane-1,2-dione?
The InChIKey is NQNJYVAWJQFGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO3/c25-22(23(26)20-14-24-21-9-5-4-8-19(20)21)17-10-12-18(13-11-17)27-15-16-6-2-1-3-7-16/h4-5,8-14,16,24H,1-3,6-7,15H2.
What are the key properties of 1-[4-(cyclohexylmethoxy)phenyl]-2-(1H-indol-3-yl)ethane-1,2-dione?
1-[4-(cyclohexylmethoxy)phenyl]-2-(1H-indol-3-yl)ethane-1,2-dione has a molecular weight of 361.44 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclohexylmethoxy)phenyl]-2-(1H-indol-3-yl)ethane-1,2-dione is sourced from PubChem (CID 139807213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).