tert-butyl N-(1H-indol-5-yl)carbamate;methyl 2-(5-amino-1H-indol-3-yl)acetate;methyl 2-[5-(methanesulfonamido)-1H-indol-3-yl]acetate;methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]acetate;methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]-2-oxoacetate;hydrate;hydrochloride

C68H83ClN10O18S — CID 157251508

IUPACtert-butyl N-(1H-indol-5-yl)carbamate;methyl 2-(5-amino-1H-indol-3-yl)acetate;methyl 2-[5-(methanesulfonamido)-1H-indol-3-yl]acetate;methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]acetate;methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]-2-oxoacetate;hydrate;hydrochloride
SMILESCC(C)(C)OC(=O)Nc1ccc2[nH]ccc2c1.COC(=O)C(=O)c1c[nH]c2ccc(NC(=O)OC(C)(C)C)cc12.COC(=O)Cc1c[nH]c2ccc(N)cc12.COC(=O)Cc1c[nH]c2ccc(NC(=O)OC(C)(C)C)cc12.COC(=O)Cc1c[nH]c2ccc(NS(C)(=O)=O)cc12.Cl.O
InChIInChI=1S/C16H18N2O5.C16H20N2O4.C13H16N2O2.C12H14N2O4S.C11H12N2O2.ClH.H2O/c1-16(2,3)23-15(21)18-9-5-6-12-10(7-9)11(8-17-12)13(19)14(20)22-4;1-16(2,3)22-15(20)18-11-5-6-13-12(8-11)10(9-17-13)7-14(19)21-4;1-13(2,3)17-12(16)15-10-4-5-11-9(8-10)6-7-14-11;1-18-12(15)5-8-7-13-11-4-3-9(6-10(8)11)14-19(2,16)17;1-15-11(14)4-7-6-13-10-3-2-8(12)5-9(7)10;;/h5-8,17H,1-4H3,(H,18,21);5-6,8-9,17H,7H2,1-4H3,(H,18,20);4-8,14H,1-3H3,(H,15,16);3-4,6-7,13-14H,5H2,1-2H3;2-3,5-6,13H,4,12H2,1H3;1H;1H2
InChIKeySYUXPJJUKNTSEA-UHFFFAOYSA-N
MW1395.98 g/mol
LogP11.93
Rot. Bonds13

About tert-butyl N-(1H-indol-5-yl)carbamate;methyl 2-(5-amino-1H-indol-3-yl)acetate;methyl 2-[5-(methanesulfonamido)-1H-indol-3-yl]acetate;methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]acetate;methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]-2-oxoacetate;hydrate;hydrochloride

tert-butyl N-(1H-indol-5-yl)carbamate;methyl 2-(5-amino-1H-indol-3-yl)acetate;methyl 2-[5-(methanesulfonamido)-1H-indol-3-yl]acetate;methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]acetate;methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]-2-oxoacetate;hydrate;hydrochloride (PubChem CID 157251508) has the molecular formula C68H83ClN10O18S and a molecular weight of 1395.98 g/mol. Its IUPAC name is tert-butyl N-(1H-indol-5-yl)carbamate;methyl 2-(5-amino-1H-indol-3-yl)acetate;methyl 2-[5-(methanesulfonamido)-1H-indol-3-yl]acetate;methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]acetate;methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]-2-oxoacetate;hydrate;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-(1H-indol-5-yl)carbamate;methyl 2-(5-amino-1H-indol-3-yl)acetate;methyl 2-[5-(methanesulfonamido)-1H-indol-3-yl]acetate;methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]acetate;methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]-2-oxoacetate;hydrate;hydrochloride
PubChem CID157251508
Molecular FormulaC68H83ClN10O18S
Molecular Weight1395.98 g/mol
Exact Mass1394.53
IUPAC Nametert-butyl N-(1H-indol-5-yl)carbamate;methyl 2-(5-amino-1H-indol-3-yl)acetate;methyl 2-[5-(methanesulfonamido)-1H-indol-3-yl]acetate;methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]acetate;methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]-2-oxoacetate;hydrate;hydrochloride
SMILESCC(C)(C)OC(=O)Nc1ccc2[nH]ccc2c1.COC(=O)C(=O)c1c[nH]c2ccc(NC(=O)OC(C)(C)C)cc12.COC(=O)Cc1c[nH]c2ccc(N)cc12.COC(=O)Cc1c[nH]c2ccc(NC(=O)OC(C)(C)C)cc12.COC(=O)Cc1c[nH]c2ccc(NS(C)(=O)=O)cc12.Cl.O
InChIInChI=1S/C16H18N2O5.C16H20N2O4.C13H16N2O2.C12H14N2O4S.C11H12N2O2.ClH.H2O/c1-16(2,3)23-15(21)18-9-5-6-12-10(7-9)11(8-17-12)13(19)14(20)22-4;1-16(2,3)22-15(20)18-11-5-6-13-12(8-11)10(9-17-13)7-14(19)21-4;1-13(2,3)17-12(16)15-10-4-5-11-9(8-10)6-7-14-11;1-18-12(15)5-8-7-13-11-4-3-9(6-10(8)11)14-19(2,16)17;1-15-11(14)4-7-6-13-10-3-2-8(12)5-9(7)10;;/h5-8,17H,1-4H3,(H,18,21);5-6,8-9,17H,7H2,1-4H3,(H,18,20);4-8,14H,1-3H3,(H,15,16);3-4,6-7,13-14H,5H2,1-2H3;2-3,5-6,13H,4,12H2,1H3;1H;1H2
InChIKeySYUXPJJUKNTSEA-UHFFFAOYSA-N
XLogP11.93
TPSA419.90 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001395.98
LogP ≤ 511.93
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze tert-butyl N-(1H-indol-5-yl)carbamate;methyl 2-(5-amino-1H-indol-3-yl)acetate;methyl 2-[5-(methanesulfonamido)-1H-indol-3-yl]acetate;methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]acetate;methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]-2-oxoacetate;hydrate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1H-indol-5-yl)carbamate;methyl 2-(5-amino-1H-indol-3-yl)acetate;methyl 2-[5-(methanesulfonamido)-1H-indol-3-yl]acetate;methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]acetate;methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]-2-oxoacetate;hydrate;hydrochloride?
The IUPAC name of tert-butyl N-(1H-indol-5-yl)carbamate;methyl 2-(5-amino-1H-indol-3-yl)acetate;methyl 2-[5-(methanesulfonamido)-1H-indol-3-yl]acetate;methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]acetate;methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]-2-oxoacetate;hydrate;hydrochloride (CID 157251508) is tert-butyl N-(1H-indol-5-yl)carbamate;methyl 2-(5-amino-1H-indol-3-yl)acetate;methyl 2-[5-(methanesulfonamido)-1H-indol-3-yl]acetate;methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]acetate;methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]-2-oxoacetate;hydrate;hydrochloride.
What is the SMILES notation for tert-butyl N-(1H-indol-5-yl)carbamate;methyl 2-(5-amino-1H-indol-3-yl)acetate;methyl 2-[5-(methanesulfonamido)-1H-indol-3-yl]acetate;methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]acetate;methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]-2-oxoacetate;hydrate;hydrochloride?
The canonical SMILES for tert-butyl N-(1H-indol-5-yl)carbamate;methyl 2-(5-amino-1H-indol-3-yl)acetate;methyl 2-[5-(methanesulfonamido)-1H-indol-3-yl]acetate;methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]acetate;methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]-2-oxoacetate;hydrate;hydrochloride is CC(C)(C)OC(=O)Nc1ccc2[nH]ccc2c1.COC(=O)C(=O)c1c[nH]c2ccc(NC(=O)OC(C)(C)C)cc12.COC(=O)Cc1c[nH]c2ccc(N)cc12.COC(=O)Cc1c[nH]c2ccc(NC(=O)OC(C)(C)C)cc12.COC(=O)Cc1c[nH]c2ccc(NS(C)(=O)=O)cc12.Cl.O.
What is the InChIKey of tert-butyl N-(1H-indol-5-yl)carbamate;methyl 2-(5-amino-1H-indol-3-yl)acetate;methyl 2-[5-(methanesulfonamido)-1H-indol-3-yl]acetate;methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]acetate;methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]-2-oxoacetate;hydrate;hydrochloride?
The InChIKey is SYUXPJJUKNTSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5.C16H20N2O4.C13H16N2O2.C12H14N2O4S.C11H12N2O2.ClH.H2O/c1-16(2,3)23-15(21)18-9-5-6-12-10(7-9)11(8-17-12)13(19)14(20)22-4;1-16(2,3)22-15(20)18-11-5-6-13-12(8-11)10(9-17-13)7-14(19)21-4;1-13(2,3)17-12(16)15-10-4-5-11-9(8-10)6-7-14-11;1-18-12(15)5-8-7-13-11-4-3-9(6-10(8)11)14-19(2,16)17;1-15-11(14)4-7-6-13-10-3-2-8(12)5-9(7)10;;/h5-8,17H,1-4H3,(H,18,21);5-6,8-9,17H,7H2,1-4H3,(H,18,20);4-8,14H,1-3H3,(H,15,16);3-4,6-7,13-14H,5H2,1-2H3;2-3,5-6,13H,4,12H2,1H3;1H;1H2.
What are the key properties of tert-butyl N-(1H-indol-5-yl)carbamate;methyl 2-(5-amino-1H-indol-3-yl)acetate;methyl 2-[5-(methanesulfonamido)-1H-indol-3-yl]acetate;methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]acetate;methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]-2-oxoacetate;hydrate;hydrochloride?
tert-butyl N-(1H-indol-5-yl)carbamate;methyl 2-(5-amino-1H-indol-3-yl)acetate;methyl 2-[5-(methanesulfonamido)-1H-indol-3-yl]acetate;methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]acetate;methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]-2-oxoacetate;hydrate;hydrochloride has a molecular weight of 1395.98 g/mol, XLogP of 11.93, 13 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1H-indol-5-yl)carbamate;methyl 2-(5-amino-1H-indol-3-yl)acetate;methyl 2-[5-(methanesulfonamido)-1H-indol-3-yl]acetate;methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]acetate;methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]-2-oxoacetate;hydrate;hydrochloride is sourced from PubChem (CID 157251508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).