2-(imidazol-1-ylmethyl)-9-pentyl-3,4-dihydro-2H-carbazol-1-one

C21H25N3O — CID 67919532

IUPAC2-(imidazol-1-ylmethyl)-9-pentyl-3,4-dihydro-2H-carbazol-1-one
SMILESCCCCCn1c2c(c3ccccc31)CCC(Cn1ccnc1)C2=O
InChIInChI=1S/C21H25N3O/c1-2-3-6-12-24-19-8-5-4-7-17(19)18-10-9-16(21(25)20(18)24)14-23-13-11-22-15-23/h4-5,7-8,11,13,15-16H,2-3,6,9-10,12,14H2,1H3
InChIKeyPLVONJOCLNXZQC-UHFFFAOYSA-N
MW335.45 g/mol
LogP4.47
Rot. Bonds6

About 2-(imidazol-1-ylmethyl)-9-pentyl-3,4-dihydro-2H-carbazol-1-one

2-(imidazol-1-ylmethyl)-9-pentyl-3,4-dihydro-2H-carbazol-1-one (PubChem CID 67919532) has the molecular formula C21H25N3O and a molecular weight of 335.45 g/mol. Its IUPAC name is 2-(imidazol-1-ylmethyl)-9-pentyl-3,4-dihydro-2H-carbazol-1-one.

Molecular Properties

Compound Name2-(imidazol-1-ylmethyl)-9-pentyl-3,4-dihydro-2H-carbazol-1-one
PubChem CID67919532
Molecular FormulaC21H25N3O
Molecular Weight335.45 g/mol
Exact Mass335.20
IUPAC Name2-(imidazol-1-ylmethyl)-9-pentyl-3,4-dihydro-2H-carbazol-1-one
SMILESCCCCCn1c2c(c3ccccc31)CCC(Cn1ccnc1)C2=O
InChIInChI=1S/C21H25N3O/c1-2-3-6-12-24-19-8-5-4-7-17(19)18-10-9-16(21(25)20(18)24)14-23-13-11-22-15-23/h4-5,7-8,11,13,15-16H,2-3,6,9-10,12,14H2,1H3
InChIKeyPLVONJOCLNXZQC-UHFFFAOYSA-N
XLogP4.47
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-2-(imidazol-1-ylmethyl)-3,4-dihydro-2H-naphthalen-1-one
CID 102411424
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CID 159747048
9-hexadecylcarbazole
CID 4166588
9-docosylcarbazole
CID 10528568
1-methyl-5-pentylimidazo[4,5-c]quinolin-4-one
CID 11722662
benzene;9-octylcarbazole
CID 175067369
4-(2-imidazol-1-ylethyl)-1-octadecylpiperidine;dihydrochloride
CID 23052324
5-heptyl-1,2,3,4-tetrahydropyrido[4,3-b]indole
CID 66614798
6-heptyl-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-one
CID 70530368
5,12-dioctylquinolino[2,3-b]acridine-7,14-dione
CID 58900781
benzoic acid;1-propylimidazole
CID 173073057
(2S)-2-(imidazol-1-ylmethyl)cycloheptan-1-one
CID 93020339

Frequently Asked Questions

What is the IUPAC name of 2-(imidazol-1-ylmethyl)-9-pentyl-3,4-dihydro-2H-carbazol-1-one?
The IUPAC name of 2-(imidazol-1-ylmethyl)-9-pentyl-3,4-dihydro-2H-carbazol-1-one (CID 67919532) is 2-(imidazol-1-ylmethyl)-9-pentyl-3,4-dihydro-2H-carbazol-1-one.
What is the SMILES notation for 2-(imidazol-1-ylmethyl)-9-pentyl-3,4-dihydro-2H-carbazol-1-one?
The canonical SMILES for 2-(imidazol-1-ylmethyl)-9-pentyl-3,4-dihydro-2H-carbazol-1-one is CCCCCn1c2c(c3ccccc31)CCC(Cn1ccnc1)C2=O.
What is the InChIKey of 2-(imidazol-1-ylmethyl)-9-pentyl-3,4-dihydro-2H-carbazol-1-one?
The InChIKey is PLVONJOCLNXZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O/c1-2-3-6-12-24-19-8-5-4-7-17(19)18-10-9-16(21(25)20(18)24)14-23-13-11-22-15-23/h4-5,7-8,11,13,15-16H,2-3,6,9-10,12,14H2,1H3.
What are the key properties of 2-(imidazol-1-ylmethyl)-9-pentyl-3,4-dihydro-2H-carbazol-1-one?
2-(imidazol-1-ylmethyl)-9-pentyl-3,4-dihydro-2H-carbazol-1-one has a molecular weight of 335.45 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(imidazol-1-ylmethyl)-9-pentyl-3,4-dihydro-2H-carbazol-1-one is sourced from PubChem (CID 67919532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).