tert-butyl 3-[(2S)-2-aminopropyl]-5-methoxyindole-1-carboxylate

C17H24N2O3 — CID 153425987

IUPACtert-butyl 3-[(2S)-2-aminopropyl]-5-methoxyindole-1-carboxylate
SMILESCOc1ccc2c(c1)c(C[C@H](C)N)cn2C(=O)OC(C)(C)C
InChIInChI=1S/C17H24N2O3/c1-11(18)8-12-10-19(16(20)22-17(2,3)4)15-7-6-13(21-5)9-14(12)15/h6-7,9-11H,8,18H2,1-5H3/t11-/m0/s1
InChIKeyQLIAVVGUAJDKQO-NSHDSACASA-N
MW304.39 g/mol
LogP3.32
Rot. Bonds3

About tert-butyl 3-[(2S)-2-aminopropyl]-5-methoxyindole-1-carboxylate

tert-butyl 3-[(2S)-2-aminopropyl]-5-methoxyindole-1-carboxylate (PubChem CID 153425987) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is tert-butyl 3-[(2S)-2-aminopropyl]-5-methoxyindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2S)-2-aminopropyl]-5-methoxyindole-1-carboxylate
PubChem CID153425987
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Nametert-butyl 3-[(2S)-2-aminopropyl]-5-methoxyindole-1-carboxylate
SMILESCOc1ccc2c(c1)c(C[C@H](C)N)cn2C(=O)OC(C)(C)C
InChIInChI=1S/C17H24N2O3/c1-11(18)8-12-10-19(16(20)22-17(2,3)4)15-7-6-13(21-5)9-14(12)15/h6-7,9-11H,8,18H2,1-5H3/t11-/m0/s1
InChIKeyQLIAVVGUAJDKQO-NSHDSACASA-N
XLogP3.32
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-formamido-3-[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
CID 166481905
(2S)-2-amino-3-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
CID 162691889
tert-butyl 3-(2-bromo-2-fluoroacetyl)-5-methoxyindole-1-carboxylate
CID 14551693
tert-butyl 3-(2-cyanopropan-2-yl)-5-methoxyindole-1-carboxylate
CID 71464018
tert-butyl 3-(2-amino-3-methoxy-3-oxopropyl)indole-1-carboxylate
CID 11267120
tert-butyl 3-[(2S)-3-amino-2-methyl-3-oxopropyl]indole-1-carboxylate
CID 134493069
tert-butyl 5-methoxy-3-(2-oxoethyl)indole-1-carboxylate;N,N-dimethyl-1-phenylmethanamine
CID 166106956
tert-butyl formate;tert-butyl 3-(2-methylpropyl)indole-1-carboxylate
CID 142373045
tert-butyl 5-methoxy-3-(2-pyridin-3-ylacetyl)indole-1-carboxylate
CID 67513901
tert-butyl 3-[(2S)-2-amino-3-(methylamino)-3-oxopropyl]indole-1-carboxylate
CID 155637501
3-(5-methoxy-1-propan-2-ylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881645
tert-butyl 3-(2-formamidoethyl)-6-methoxyindole-1-carboxylate
CID 53474034

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2S)-2-aminopropyl]-5-methoxyindole-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2S)-2-aminopropyl]-5-methoxyindole-1-carboxylate (CID 153425987) is tert-butyl 3-[(2S)-2-aminopropyl]-5-methoxyindole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2S)-2-aminopropyl]-5-methoxyindole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2S)-2-aminopropyl]-5-methoxyindole-1-carboxylate is COc1ccc2c(c1)c(C[C@H](C)N)cn2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[(2S)-2-aminopropyl]-5-methoxyindole-1-carboxylate?
The InChIKey is QLIAVVGUAJDKQO-NSHDSACASA-N. The full InChI is InChI=1S/C17H24N2O3/c1-11(18)8-12-10-19(16(20)22-17(2,3)4)15-7-6-13(21-5)9-14(12)15/h6-7,9-11H,8,18H2,1-5H3/t11-/m0/s1.
What are the key properties of tert-butyl 3-[(2S)-2-aminopropyl]-5-methoxyindole-1-carboxylate?
tert-butyl 3-[(2S)-2-aminopropyl]-5-methoxyindole-1-carboxylate has a molecular weight of 304.39 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2S)-2-aminopropyl]-5-methoxyindole-1-carboxylate is sourced from PubChem (CID 153425987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).