(2S)-2-amino-N-[2-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]-2-oxoethyl]-N-methyl-3-phenylpropanamide;dihydrochloride

C25H34Cl2N4O3 — CID 175913974

IUPAC(2S)-2-amino-N-[2-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]-2-oxoethyl]-N-methyl-3-phenylpropanamide;dihydrochloride
SMILESCOc1ccc2c(c1)c(CCN(C)C)cn2C(=O)CN(C)C(=O)[C@@H](N)Cc1ccccc1.Cl.Cl
InChIInChI=1S/C25H32N4O3.2ClH/c1-27(2)13-12-19-16-29(23-11-10-20(32-4)15-21(19)23)24(30)17-28(3)25(31)22(26)14-18-8-6-5-7-9-18;;/h5-11,15-16,22H,12-14,17,26H2,1-4H3;2*1H/t22-;;/m0../s1
InChIKeyXHBQOOPMPUYGEQ-IKXQUJFKSA-N
MW509.48 g/mol
LogP3.27
Rot. Bonds9

About (2S)-2-amino-N-[2-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]-2-oxoethyl]-N-methyl-3-phenylpropanamide;dihydrochloride

(2S)-2-amino-N-[2-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]-2-oxoethyl]-N-methyl-3-phenylpropanamide;dihydrochloride (PubChem CID 175913974) has the molecular formula C25H34Cl2N4O3 and a molecular weight of 509.48 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]-2-oxoethyl]-N-methyl-3-phenylpropanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]-2-oxoethyl]-N-methyl-3-phenylpropanamide;dihydrochloride
PubChem CID175913974
Molecular FormulaC25H34Cl2N4O3
Molecular Weight509.48 g/mol
Exact Mass508.20
IUPAC Name(2S)-2-amino-N-[2-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]-2-oxoethyl]-N-methyl-3-phenylpropanamide;dihydrochloride
SMILESCOc1ccc2c(c1)c(CCN(C)C)cn2C(=O)CN(C)C(=O)[C@@H](N)Cc1ccccc1.Cl.Cl
InChIInChI=1S/C25H32N4O3.2ClH/c1-27(2)13-12-19-16-29(23-11-10-20(32-4)15-21(19)23)24(30)17-28(3)25(31)22(26)14-18-8-6-5-7-9-18;;/h5-11,15-16,22H,12-14,17,26H2,1-4H3;2*1H/t22-;;/m0../s1
InChIKeyXHBQOOPMPUYGEQ-IKXQUJFKSA-N
XLogP3.27
TPSA80.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.48
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-N-[2-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]-2-oxoethyl]-N-methylacetamide;toluene
CID 166467472
bis[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]methanone
CID 166467355
2-amino-1-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]-3-methylbutan-1-one
CID 166467388
2-[5-methoxy-1-(2-phenylethyl)indol-3-yl]-N,N-dimethylethanamine
CID 3028951
bis[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]methanone;formic acid
CID 175913972
(4Z,7Z,10Z,13Z,16Z,19Z)-1-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]docosa-4,7,10,13,16,19-hexaen-1-one
CID 166138565
2-(dimethylamino)-1-[3-[2-(dimethylamino)ethyl]indol-1-yl]ethanone;hydrochloride
CID 166467543
[1-(dimethylamino)-2-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]-2-oxoethyl] formate
CID 166467618
2-methoxyethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate
CID 168931038
2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-N,N-dimethylethanamine;hydrochloride
CID 21258551
2-[1-(benzenesulfinyl)-5-methoxyindol-3-yl]-N,N-dimethylethanamine
CID 134382314
(5Z,8Z,11Z,14Z)-1-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]icosa-5,8,11,14-tetraen-1-one
CID 166138368

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]-2-oxoethyl]-N-methyl-3-phenylpropanamide;dihydrochloride?
The IUPAC name of (2S)-2-amino-N-[2-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]-2-oxoethyl]-N-methyl-3-phenylpropanamide;dihydrochloride (CID 175913974) is (2S)-2-amino-N-[2-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]-2-oxoethyl]-N-methyl-3-phenylpropanamide;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[2-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]-2-oxoethyl]-N-methyl-3-phenylpropanamide;dihydrochloride?
The canonical SMILES for (2S)-2-amino-N-[2-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]-2-oxoethyl]-N-methyl-3-phenylpropanamide;dihydrochloride is COc1ccc2c(c1)c(CCN(C)C)cn2C(=O)CN(C)C(=O)[C@@H](N)Cc1ccccc1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-N-[2-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]-2-oxoethyl]-N-methyl-3-phenylpropanamide;dihydrochloride?
The InChIKey is XHBQOOPMPUYGEQ-IKXQUJFKSA-N. The full InChI is InChI=1S/C25H32N4O3.2ClH/c1-27(2)13-12-19-16-29(23-11-10-20(32-4)15-21(19)23)24(30)17-28(3)25(31)22(26)14-18-8-6-5-7-9-18;;/h5-11,15-16,22H,12-14,17,26H2,1-4H3;2*1H/t22-;;/m0../s1.
What are the key properties of (2S)-2-amino-N-[2-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]-2-oxoethyl]-N-methyl-3-phenylpropanamide;dihydrochloride?
(2S)-2-amino-N-[2-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]-2-oxoethyl]-N-methyl-3-phenylpropanamide;dihydrochloride has a molecular weight of 509.48 g/mol, XLogP of 3.27, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]-2-oxoethyl]-N-methyl-3-phenylpropanamide;dihydrochloride is sourced from PubChem (CID 175913974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).