4-(1,3,3-trimethylindol-1-ium-2-yl)butanamide

C15H21N2O+ — CID 3477511

IUPAC4-(1,3,3-trimethylindol-1-ium-2-yl)butanamide
SMILESC[N+]1=C(CCCC(N)=O)C(C)(C)c2ccccc21
InChIInChI=1S/C15H20N2O/c1-15(2)11-7-4-5-8-12(11)17(3)13(15)9-6-10-14(16)18/h4-5,7-8H,6,9-10H2,1-3H3,(H-,16,18)/p+1
InChIKeyJIRPYUMJWNYGQX-UHFFFAOYSA-O
MW245.35 g/mol
LogP2.35
Rot. Bonds4

About 4-(1,3,3-trimethylindol-1-ium-2-yl)butanamide

4-(1,3,3-trimethylindol-1-ium-2-yl)butanamide (PubChem CID 3477511) has the molecular formula C15H21N2O+ and a molecular weight of 245.35 g/mol. Its IUPAC name is 4-(1,3,3-trimethylindol-1-ium-2-yl)butanamide.

Molecular Properties

Compound Name4-(1,3,3-trimethylindol-1-ium-2-yl)butanamide
PubChem CID3477511
Molecular FormulaC15H21N2O+
Molecular Weight245.35 g/mol
Exact Mass245.16
IUPAC Name4-(1,3,3-trimethylindol-1-ium-2-yl)butanamide
SMILESC[N+]1=C(CCCC(N)=O)C(C)(C)c2ccccc21
InChIInChI=1S/C15H20N2O/c1-15(2)11-7-4-5-8-12(11)17(3)13(15)9-6-10-14(16)18/h4-5,7-8H,6,9-10H2,1-3H3,(H-,16,18)/p+1
InChIKeyJIRPYUMJWNYGQX-UHFFFAOYSA-O
XLogP2.35
TPSA46.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-1,3,3-trimethylindol-1-ium perchlorate
CID 10613301
hydroxy-[4-hydroxy-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethyl]phenyl]-oxoazanium
CID 102433703
1,3,3-trimethylindol-1-ium-2-amine
CID 11346035
ethane;4-(4-ethylphenyl)butanamide
CID 142203218
1,2,3,3-tetramethylindol-1-ium chloride
CID 12524874
4-(2-methylphenyl)butanamide
CID 22103596
hexanediamide;naphthalene
CID 175366237
ethyl 5-(2,3,3-trimethylindol-1-ium-1-yl)pentanoate bromide
CID 12039338
ethyl 6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoate
CID 59310591
1,3,3-trimethyl-2-[(E)-3-methylpent-2-en-2-yl]indol-1-ium
CID 130327251
3-[9-(3-amino-3-oxopropyl)fluoren-9-yl]propanamide
CID 156840120
4-(1,3,3-trimethyl-2H-indol-2-yl)butanamide
CID 15532333

Frequently Asked Questions

What is the IUPAC name of 4-(1,3,3-trimethylindol-1-ium-2-yl)butanamide?
The IUPAC name of 4-(1,3,3-trimethylindol-1-ium-2-yl)butanamide (CID 3477511) is 4-(1,3,3-trimethylindol-1-ium-2-yl)butanamide.
What is the SMILES notation for 4-(1,3,3-trimethylindol-1-ium-2-yl)butanamide?
The canonical SMILES for 4-(1,3,3-trimethylindol-1-ium-2-yl)butanamide is C[N+]1=C(CCCC(N)=O)C(C)(C)c2ccccc21.
What is the InChIKey of 4-(1,3,3-trimethylindol-1-ium-2-yl)butanamide?
The InChIKey is JIRPYUMJWNYGQX-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H20N2O/c1-15(2)11-7-4-5-8-12(11)17(3)13(15)9-6-10-14(16)18/h4-5,7-8H,6,9-10H2,1-3H3,(H-,16,18)/p+1.
What are the key properties of 4-(1,3,3-trimethylindol-1-ium-2-yl)butanamide?
4-(1,3,3-trimethylindol-1-ium-2-yl)butanamide has a molecular weight of 245.35 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3,3-trimethylindol-1-ium-2-yl)butanamide is sourced from PubChem (CID 3477511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).