tert-butyl 4-[(2S)-2-amino-3-methoxypropyl]indole-1-carboxylate

C17H24N2O3 — CID 170598333

IUPACtert-butyl 4-[(2S)-2-amino-3-methoxypropyl]indole-1-carboxylate
SMILESCOC[C@@H](N)Cc1cccc2c1ccn2C(=O)OC(C)(C)C
InChIInChI=1S/C17H24N2O3/c1-17(2,3)22-16(20)19-9-8-14-12(6-5-7-15(14)19)10-13(18)11-21-4/h5-9,13H,10-11,18H2,1-4H3/t13-/m0/s1
InChIKeyWRPDQUWSPOWNPV-ZDUSSCGKSA-N
MW304.39 g/mol
LogP2.94
Rot. Bonds4

About tert-butyl 4-[(2S)-2-amino-3-methoxypropyl]indole-1-carboxylate

tert-butyl 4-[(2S)-2-amino-3-methoxypropyl]indole-1-carboxylate (PubChem CID 170598333) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is tert-butyl 4-[(2S)-2-amino-3-methoxypropyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2S)-2-amino-3-methoxypropyl]indole-1-carboxylate
PubChem CID170598333
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Nametert-butyl 4-[(2S)-2-amino-3-methoxypropyl]indole-1-carboxylate
SMILESCOC[C@@H](N)Cc1cccc2c1ccn2C(=O)OC(C)(C)C
InChIInChI=1S/C17H24N2O3/c1-17(2,3)22-16(20)19-9-8-14-12(6-5-7-15(14)19)10-13(18)11-21-4/h5-9,13H,10-11,18H2,1-4H3/t13-/m0/s1
InChIKeyWRPDQUWSPOWNPV-ZDUSSCGKSA-N
XLogP2.94
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-propylindole-1-carboxylate
CID 70451339
tert-butyl 3-(2-amino-3-methoxy-3-oxopropyl)indole-1-carboxylate
CID 11267120
tert-butyl 4-(1-aminoethenyl)indole-1-carboxylate
CID 89045891
tert-butyl 4-isocyanoindole-1-carboxylate
CID 58559213
tert-butyl 4-(difluoromethoxy)indole-1-carboxylate
CID 133063423
tert-butyl 3-[(2S)-2-amino-3-(methylamino)-3-oxopropyl]indole-1-carboxylate
CID 155637501
tert-butyl 4-[(E)-2-bromoethenyl]indole-1-carboxylate
CID 170222267
2-(9H-fluoren-1-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]propanoic acid
CID 23506292
tert-butyl 4-oxoquinoline-1-carboxylate
CID 71540334
tert-butyl 3-(aminomethyl)indole-1-carboxylate
CID 10999341
tert-butyl 6-bromo-4-(hydroxymethyl)indole-1-carboxylate
CID 169261897
tert-butyl 3-[(2S)-3-amino-2-methyl-3-oxopropyl]indole-1-carboxylate
CID 134493069

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S)-2-amino-3-methoxypropyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2S)-2-amino-3-methoxypropyl]indole-1-carboxylate (CID 170598333) is tert-butyl 4-[(2S)-2-amino-3-methoxypropyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2S)-2-amino-3-methoxypropyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2S)-2-amino-3-methoxypropyl]indole-1-carboxylate is COC[C@@H](N)Cc1cccc2c1ccn2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[(2S)-2-amino-3-methoxypropyl]indole-1-carboxylate?
The InChIKey is WRPDQUWSPOWNPV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-17(2,3)22-16(20)19-9-8-14-12(6-5-7-15(14)19)10-13(18)11-21-4/h5-9,13H,10-11,18H2,1-4H3/t13-/m0/s1.
What are the key properties of tert-butyl 4-[(2S)-2-amino-3-methoxypropyl]indole-1-carboxylate?
tert-butyl 4-[(2S)-2-amino-3-methoxypropyl]indole-1-carboxylate has a molecular weight of 304.39 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2S)-2-amino-3-methoxypropyl]indole-1-carboxylate is sourced from PubChem (CID 170598333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).