dimethyl 2-[[2-[2-(dimethylamino)ethyl]-1H-indol-3-yl]methyl]propanedioate;hydrochloride

C18H25ClN2O4 — CID 117068877

IUPACdimethyl 2-[[2-[2-(dimethylamino)ethyl]-1H-indol-3-yl]methyl]propanedioate;hydrochloride
SMILESCOC(=O)C(Cc1c(CCN(C)C)[nH]c2ccccc12)C(=O)OC.Cl
InChIInChI=1S/C18H24N2O4.ClH/c1-20(2)10-9-16-13(12-7-5-6-8-15(12)19-16)11-14(17(21)23-3)18(22)24-4;/h5-8,14,19H,9-11H2,1-4H3;1H
InChIKeyPGNBRMHGDYMPMD-UHFFFAOYSA-N
MW368.86 g/mol
LogP2.20
Rot. Bonds7

About dimethyl 2-[[2-[2-(dimethylamino)ethyl]-1H-indol-3-yl]methyl]propanedioate;hydrochloride

dimethyl 2-[[2-[2-(dimethylamino)ethyl]-1H-indol-3-yl]methyl]propanedioate;hydrochloride (PubChem CID 117068877) has the molecular formula C18H25ClN2O4 and a molecular weight of 368.86 g/mol. Its IUPAC name is dimethyl 2-[[2-[2-(dimethylamino)ethyl]-1H-indol-3-yl]methyl]propanedioate;hydrochloride.

Molecular Properties

Compound Namedimethyl 2-[[2-[2-(dimethylamino)ethyl]-1H-indol-3-yl]methyl]propanedioate;hydrochloride
PubChem CID117068877
Molecular FormulaC18H25ClN2O4
Molecular Weight368.86 g/mol
Exact Mass368.15
IUPAC Namedimethyl 2-[[2-[2-(dimethylamino)ethyl]-1H-indol-3-yl]methyl]propanedioate;hydrochloride
SMILESCOC(=O)C(Cc1c(CCN(C)C)[nH]c2ccccc12)C(=O)OC.Cl
InChIInChI=1S/C18H24N2O4.ClH/c1-20(2)10-9-16-13(12-7-5-6-8-15(12)19-16)11-14(17(21)23-3)18(22)24-4;/h5-8,14,19H,9-11H2,1-4H3;1H
InChIKeyPGNBRMHGDYMPMD-UHFFFAOYSA-N
XLogP2.20
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.86
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[(2-propan-2-ylsulfanyl-1H-indol-3-yl)methyl]propanedioate
CID 11024142
ethyl 3-[2-(dimethylamino)ethyl]-1H-indole-2-carboxylate
CID 11747350
3-[2-(dimethylamino)ethyl]-1H-indol-2-amine
CID 54239513
methyl (2S)-3-[2-[(4-methoxyphenyl)methyl]-1H-indol-3-yl]-2-(propanoylamino)propanoate
CID 170557356
methyl 2-acetamido-3-(2-phenyl-1H-indol-3-yl)propanoate
CID 102519475
3-amino-1-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]urea
CID 115193047
methyl 2-[3-[2-(dibenzylamino)ethyl]-1H-indol-2-yl]-3-oxopropanoate
CID 10478421
dimethyl 2-(1H-indol-2-ylmethyl)propanedioate
CID 132519173
methyl 4-(2-methyl-1H-indol-3-yl)butanoate
CID 10609557
methyl (2S)-3-(2-methyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 71092164
ethyl 2-amino-3-(2-benzyl-1H-indol-3-yl)propanoate
CID 134906934
methyl 3-(3,3,3-trifluoro-2-methoxycarbonylpropyl)-1H-indole-2-carboxylate
CID 141482018

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-[2-(dimethylamino)ethyl]-1H-indol-3-yl]methyl]propanedioate;hydrochloride?
The IUPAC name of dimethyl 2-[[2-[2-(dimethylamino)ethyl]-1H-indol-3-yl]methyl]propanedioate;hydrochloride (CID 117068877) is dimethyl 2-[[2-[2-(dimethylamino)ethyl]-1H-indol-3-yl]methyl]propanedioate;hydrochloride.
What is the SMILES notation for dimethyl 2-[[2-[2-(dimethylamino)ethyl]-1H-indol-3-yl]methyl]propanedioate;hydrochloride?
The canonical SMILES for dimethyl 2-[[2-[2-(dimethylamino)ethyl]-1H-indol-3-yl]methyl]propanedioate;hydrochloride is COC(=O)C(Cc1c(CCN(C)C)[nH]c2ccccc12)C(=O)OC.Cl.
What is the InChIKey of dimethyl 2-[[2-[2-(dimethylamino)ethyl]-1H-indol-3-yl]methyl]propanedioate;hydrochloride?
The InChIKey is PGNBRMHGDYMPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4.ClH/c1-20(2)10-9-16-13(12-7-5-6-8-15(12)19-16)11-14(17(21)23-3)18(22)24-4;/h5-8,14,19H,9-11H2,1-4H3;1H.
What are the key properties of dimethyl 2-[[2-[2-(dimethylamino)ethyl]-1H-indol-3-yl]methyl]propanedioate;hydrochloride?
dimethyl 2-[[2-[2-(dimethylamino)ethyl]-1H-indol-3-yl]methyl]propanedioate;hydrochloride has a molecular weight of 368.86 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[2-[2-(dimethylamino)ethyl]-1H-indol-3-yl]methyl]propanedioate;hydrochloride is sourced from PubChem (CID 117068877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).