3-[3-[3-(dimethylamino)propyl]-1H-indol-2-yl]-4-iminohexan-2-one

C19H27N3O — CID 54172005

IUPAC3-[3-[3-(dimethylamino)propyl]-1H-indol-2-yl]-4-iminohexan-2-one
SMILES[H]/N=C(\CC)C(C(C)=O)c1[nH]c2ccccc2c1CCCN(C)C
InChIInChI=1S/C19H27N3O/c1-5-16(20)18(13(2)23)19-15(10-8-12-22(3)4)14-9-6-7-11-17(14)21-19/h6-7,9,11,18,20-21H,5,8,10,12H2,1-4H3/b20-16+
InChIKeyOVRCAFHPXAQKTQ-CAPFRKAQSA-N
MW313.45 g/mol
LogP3.76
Rot. Bonds8

About 3-[3-[3-(dimethylamino)propyl]-1H-indol-2-yl]-4-iminohexan-2-one

3-[3-[3-(dimethylamino)propyl]-1H-indol-2-yl]-4-iminohexan-2-one (PubChem CID 54172005) has the molecular formula C19H27N3O and a molecular weight of 313.45 g/mol. Its IUPAC name is 3-[3-[3-(dimethylamino)propyl]-1H-indol-2-yl]-4-iminohexan-2-one.

Molecular Properties

Compound Name3-[3-[3-(dimethylamino)propyl]-1H-indol-2-yl]-4-iminohexan-2-one
PubChem CID54172005
Molecular FormulaC19H27N3O
Molecular Weight313.45 g/mol
Exact Mass313.22
IUPAC Name3-[3-[3-(dimethylamino)propyl]-1H-indol-2-yl]-4-iminohexan-2-one
SMILES[H]/N=C(\CC)C(C(C)=O)c1[nH]c2ccccc2c1CCCN(C)C
InChIInChI=1S/C19H27N3O/c1-5-16(20)18(13(2)23)19-15(10-8-12-22(3)4)14-9-6-7-11-17(14)21-19/h6-7,9,11,18,20-21H,5,8,10,12H2,1-4H3/b20-16+
InChIKeyOVRCAFHPXAQKTQ-CAPFRKAQSA-N
XLogP3.76
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[10-[3-(dimethylamino)propyl]anthracen-9-yl]ethyl acetate
CID 1201739
ethyl 3-[2-(dimethylamino)ethyl]-1H-indole-2-carboxylate
CID 11747350
ethyl 2-[3-(2-aminoethyl)-1H-indol-2-yl]propanoate
CID 10956302
5-(2-methyl-1H-indol-3-yl)pentan-2-one
CID 116927762
N,N-dimethyl-2-[2-(trifluoromethyl)-1H-indol-3-yl]ethanamine;2-propylhexanoic acid
CID 170356241
3-[2-(dimethylamino)ethyl]-1H-indol-2-amine
CID 54239513
dimethyl 2-[[2-[2-(dimethylamino)ethyl]-1H-indol-3-yl]methyl]propanedioate;hydrochloride
CID 117068877
N,N-dimethyl-3-(10-methylanthracen-9-yl)propan-1-amine
CID 170865143
2-(2-pentyl-1H-indol-3-yl)ethyl acetate
CID 11054855
4-[(2-methyl-1H-indol-3-yl)methyl-propan-2-ylamino]butanoic acid
CID 65058874
N-[3-(dimethylamino)propyl]-2-oxo-1H-quinoline-4-carboxamide
CID 110694434
2-(2-propan-2-yl-1H-indol-3-yl)acetic acid
CID 70573715

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(dimethylamino)propyl]-1H-indol-2-yl]-4-iminohexan-2-one?
The IUPAC name of 3-[3-[3-(dimethylamino)propyl]-1H-indol-2-yl]-4-iminohexan-2-one (CID 54172005) is 3-[3-[3-(dimethylamino)propyl]-1H-indol-2-yl]-4-iminohexan-2-one.
What is the SMILES notation for 3-[3-[3-(dimethylamino)propyl]-1H-indol-2-yl]-4-iminohexan-2-one?
The canonical SMILES for 3-[3-[3-(dimethylamino)propyl]-1H-indol-2-yl]-4-iminohexan-2-one is [H]/N=C(\CC)C(C(C)=O)c1[nH]c2ccccc2c1CCCN(C)C.
What is the InChIKey of 3-[3-[3-(dimethylamino)propyl]-1H-indol-2-yl]-4-iminohexan-2-one?
The InChIKey is OVRCAFHPXAQKTQ-CAPFRKAQSA-N. The full InChI is InChI=1S/C19H27N3O/c1-5-16(20)18(13(2)23)19-15(10-8-12-22(3)4)14-9-6-7-11-17(14)21-19/h6-7,9,11,18,20-21H,5,8,10,12H2,1-4H3/b20-16+.
What are the key properties of 3-[3-[3-(dimethylamino)propyl]-1H-indol-2-yl]-4-iminohexan-2-one?
3-[3-[3-(dimethylamino)propyl]-1H-indol-2-yl]-4-iminohexan-2-one has a molecular weight of 313.45 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(dimethylamino)propyl]-1H-indol-2-yl]-4-iminohexan-2-one is sourced from PubChem (CID 54172005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).