2-(butylamino)-1-(7-ethyl-1H-indol-3-yl)-2-phenylethanone

C22H26N2O — CID 4849520

IUPAC2-(butylamino)-1-(7-ethyl-1H-indol-3-yl)-2-phenylethanone
SMILESCCCCNC(C(=O)c1c[nH]c2c(CC)cccc12)c1ccccc1
InChIInChI=1S/C22H26N2O/c1-3-5-14-23-21(17-10-7-6-8-11-17)22(25)19-15-24-20-16(4-2)12-9-13-18(19)20/h6-13,15,21,23-24H,3-5,14H2,1-2H3
InChIKeyGRVZLZDZFGPLPO-UHFFFAOYSA-N
MW334.46 g/mol
LogP5.04
Rot. Bonds8

About 2-(butylamino)-1-(7-ethyl-1H-indol-3-yl)-2-phenylethanone

2-(butylamino)-1-(7-ethyl-1H-indol-3-yl)-2-phenylethanone (PubChem CID 4849520) has the molecular formula C22H26N2O and a molecular weight of 334.46 g/mol. Its IUPAC name is 2-(butylamino)-1-(7-ethyl-1H-indol-3-yl)-2-phenylethanone.

Molecular Properties

Compound Name2-(butylamino)-1-(7-ethyl-1H-indol-3-yl)-2-phenylethanone
PubChem CID4849520
Molecular FormulaC22H26N2O
Molecular Weight334.46 g/mol
Exact Mass334.20
IUPAC Name2-(butylamino)-1-(7-ethyl-1H-indol-3-yl)-2-phenylethanone
SMILESCCCCNC(C(=O)c1c[nH]c2c(CC)cccc12)c1ccccc1
InChIInChI=1S/C22H26N2O/c1-3-5-14-23-21(17-10-7-6-8-11-17)22(25)19-15-24-20-16(4-2)12-9-13-18(19)20/h6-13,15,21,23-24H,3-5,14H2,1-2H3
InChIKeyGRVZLZDZFGPLPO-UHFFFAOYSA-N
XLogP5.04
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.46
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[2-(7-ethyl-1H-indol-3-yl)-2-oxo-1-phenylethyl]amino]ethyl]acetamide
CID 4826075
1-(7-ethyl-1H-indol-3-yl)-2-[(4-methylphenyl)methylamino]-2-phenylethanone
CID 4851610
5-[[[2-(7-ethyl-1H-indol-3-yl)-2-oxo-1-phenylethyl]amino]methyl]-N,N-dimethylthiophene-2-sulfonamide
CID 24583404
(2S)-2-benzylsulfanyl-1-(7-ethyl-1H-indol-3-yl)-2-phenylethanone
CID 7599064
2-(3-ethoxypropylamino)-1-(1H-indol-3-yl)-2-phenylethanone
CID 42916880
1-(7-ethyl-1H-indol-3-yl)octan-1-one
CID 43339303
(2R)-1-(7-chloro-1H-indol-3-yl)-2-[2-(4-methylphenyl)ethylamino]-2-phenylethanone
CID 161062434
[(1S)-2-(7-ethyl-1H-indol-3-yl)-2-oxo-1-phenylethyl] (2S)-2-phenylbutanoate
CID 7811434
N-[5-[[2-(7-ethyl-1H-indol-3-yl)-2-oxo-1-phenylethyl]amino]-2-methoxyphenyl]methanesulfonamide
CID 55571935
1-(7-ethyl-1H-indol-3-yl)-2-(4-fluorophenyl)ethanone
CID 43339295
(2S)-2-cyclopentylsulfanyl-1-(7-ethyl-1H-indol-3-yl)-2-phenylethanone
CID 7599104
[(1S)-2-(7-ethyl-1H-indol-3-yl)-2-oxo-1-phenylethyl] 2-methylbenzoate
CID 7718003

Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)-1-(7-ethyl-1H-indol-3-yl)-2-phenylethanone?
The IUPAC name of 2-(butylamino)-1-(7-ethyl-1H-indol-3-yl)-2-phenylethanone (CID 4849520) is 2-(butylamino)-1-(7-ethyl-1H-indol-3-yl)-2-phenylethanone.
What is the SMILES notation for 2-(butylamino)-1-(7-ethyl-1H-indol-3-yl)-2-phenylethanone?
The canonical SMILES for 2-(butylamino)-1-(7-ethyl-1H-indol-3-yl)-2-phenylethanone is CCCCNC(C(=O)c1c[nH]c2c(CC)cccc12)c1ccccc1.
What is the InChIKey of 2-(butylamino)-1-(7-ethyl-1H-indol-3-yl)-2-phenylethanone?
The InChIKey is GRVZLZDZFGPLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O/c1-3-5-14-23-21(17-10-7-6-8-11-17)22(25)19-15-24-20-16(4-2)12-9-13-18(19)20/h6-13,15,21,23-24H,3-5,14H2,1-2H3.
What are the key properties of 2-(butylamino)-1-(7-ethyl-1H-indol-3-yl)-2-phenylethanone?
2-(butylamino)-1-(7-ethyl-1H-indol-3-yl)-2-phenylethanone has a molecular weight of 334.46 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-1-(7-ethyl-1H-indol-3-yl)-2-phenylethanone is sourced from PubChem (CID 4849520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).