1-O-tert-butyl 5-O-methyl 3-(2-aminoethyl)indole-1,5-dicarboxylate;hydrochloride

C17H23ClN2O4 — CID 18526246

IUPAC1-O-tert-butyl 5-O-methyl 3-(2-aminoethyl)indole-1,5-dicarboxylate;hydrochloride
SMILESCOC(=O)c1ccc2c(c1)c(CCN)cn2C(=O)OC(C)(C)C.Cl
InChIInChI=1S/C17H22N2O4.ClH/c1-17(2,3)23-16(21)19-10-12(7-8-18)13-9-11(15(20)22-4)5-6-14(13)19;/h5-6,9-10H,7-8,18H2,1-4H3;1H
InChIKeyUMYIIMXQISWTEK-UHFFFAOYSA-N
MW354.83 g/mol
LogP3.13
Rot. Bonds3

About 1-O-tert-butyl 5-O-methyl 3-(2-aminoethyl)indole-1,5-dicarboxylate;hydrochloride

1-O-tert-butyl 5-O-methyl 3-(2-aminoethyl)indole-1,5-dicarboxylate;hydrochloride (PubChem CID 18526246) has the molecular formula C17H23ClN2O4 and a molecular weight of 354.83 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-methyl 3-(2-aminoethyl)indole-1,5-dicarboxylate;hydrochloride.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-methyl 3-(2-aminoethyl)indole-1,5-dicarboxylate;hydrochloride
PubChem CID18526246
Molecular FormulaC17H23ClN2O4
Molecular Weight354.83 g/mol
Exact Mass354.13
IUPAC Name1-O-tert-butyl 5-O-methyl 3-(2-aminoethyl)indole-1,5-dicarboxylate;hydrochloride
SMILESCOC(=O)c1ccc2c(c1)c(CCN)cn2C(=O)OC(C)(C)C.Cl
InChIInChI=1S/C17H22N2O4.ClH/c1-17(2,3)23-16(21)19-10-12(7-8-18)13-9-11(15(20)22-4)5-6-14(13)19;/h5-6,9-10H,7-8,18H2,1-4H3;1H
InChIKeyUMYIIMXQISWTEK-UHFFFAOYSA-N
XLogP3.13
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.83
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-(2-aminoethyl)-5-bromoindole-1-carboxylate
CID 138109219
1-O-tert-butyl 6-O-methyl 3-iodoindole-1,6-dicarboxylate
CID 7127827
tert-butyl 5-chloro-3-(hydroxymethyl)indole-1-carboxylate
CID 101043387
tert-butyl 5-carbamoyl-3-iodoindole-1-carboxylate
CID 67960127
tert-butyl 3-(aminomethyl)indole-1-carboxylate
CID 10999341
1-O-tert-butyl 2-O-ethyl 5-O-methyl 3-aminoindole-1,2,5-tricarboxylate
CID 171805338
CID 167467608
CID 167467608
tert-butyl 3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethyl]indole-1-carboxylate
CID 171397275
1-O-tert-butyl 3-O-methyl 5-bromopyrrole-1,3-dicarboxylate
CID 46779120
methyl 4-(2-aminoethyl)-3-methoxybenzoate;hydrochloride
CID 67396298
tert-butyl 3-[(2S)-2-aminopropyl]-5-methoxyindole-1-carboxylate
CID 153425987
tert-butyl 3-[2-(dimethylamino)ethyl]-5-formylindole-1-carboxylate
CID 19970899

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-methyl 3-(2-aminoethyl)indole-1,5-dicarboxylate;hydrochloride?
The IUPAC name of 1-O-tert-butyl 5-O-methyl 3-(2-aminoethyl)indole-1,5-dicarboxylate;hydrochloride (CID 18526246) is 1-O-tert-butyl 5-O-methyl 3-(2-aminoethyl)indole-1,5-dicarboxylate;hydrochloride.
What is the SMILES notation for 1-O-tert-butyl 5-O-methyl 3-(2-aminoethyl)indole-1,5-dicarboxylate;hydrochloride?
The canonical SMILES for 1-O-tert-butyl 5-O-methyl 3-(2-aminoethyl)indole-1,5-dicarboxylate;hydrochloride is COC(=O)c1ccc2c(c1)c(CCN)cn2C(=O)OC(C)(C)C.Cl.
What is the InChIKey of 1-O-tert-butyl 5-O-methyl 3-(2-aminoethyl)indole-1,5-dicarboxylate;hydrochloride?
The InChIKey is UMYIIMXQISWTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4.ClH/c1-17(2,3)23-16(21)19-10-12(7-8-18)13-9-11(15(20)22-4)5-6-14(13)19;/h5-6,9-10H,7-8,18H2,1-4H3;1H.
What are the key properties of 1-O-tert-butyl 5-O-methyl 3-(2-aminoethyl)indole-1,5-dicarboxylate;hydrochloride?
1-O-tert-butyl 5-O-methyl 3-(2-aminoethyl)indole-1,5-dicarboxylate;hydrochloride has a molecular weight of 354.83 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-methyl 3-(2-aminoethyl)indole-1,5-dicarboxylate;hydrochloride is sourced from PubChem (CID 18526246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).