tert-butyl 4-(5-amino-1H-indol-3-yl)piperidine-1-carboxylate;bis(tert-butyl 4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]piperidine-1-carboxylate);methyl thiophene-2-carboximidothioate

C72H90N10O6S4 — CID 123634958

IUPACtert-butyl 4-(5-amino-1H-indol-3-yl)piperidine-1-carboxylate;bis(tert-butyl 4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]piperidine-1-carboxylate);methyl thiophene-2-carboximidothioate
SMILESCC(C)(C)OC(=O)N1CCC(c2c[nH]c3ccc(N)cc23)CC1.[H]/N=C(/Cc1ccc2[nH]cc(C3CCN(C(=O)OC(C)(C)C)CC3)c2c1)c1cccs1.[H]/N=C(/Cc1ccc2[nH]cc(C3CCN(C(=O)OC(C)(C)C)CC3)c2c1)c1cccs1.[H]/N=C(\SC)c1cccs1
InChIInChI=1S/2C24H29N3O2S.C18H25N3O2.C6H7NS2/c2*1-24(2,3)29-23(28)27-10-8-17(9-11-27)19-15-26-21-7-6-16(13-18(19)21)14-20(25)22-5-4-12-30-22;1-18(2,3)23-17(22)21-8-6-12(7-9-21)15-11-20-16-5-4-13(19)10-14(15)16;1-8-6(7)5-3-2-4-9-5/h2*4-7,12-13,15,17,25-26H,8-11,14H2,1-3H3;4-5,10-12,20H,6-9,19H2,1-3H3;2-4,7H,1H3/b2*25-20-;;7-6-
InChIKeyZLILTBQCJOAKJC-STKZFGCFSA-N
MW1319.84 g/mol
LogP18.21
Rot. Bonds10

About tert-butyl 4-(5-amino-1H-indol-3-yl)piperidine-1-carboxylate;bis(tert-butyl 4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]piperidine-1-carboxylate);methyl thiophene-2-carboximidothioate

tert-butyl 4-(5-amino-1H-indol-3-yl)piperidine-1-carboxylate;bis(tert-butyl 4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]piperidine-1-carboxylate);methyl thiophene-2-carboximidothioate (PubChem CID 123634958) has the molecular formula C72H90N10O6S4 and a molecular weight of 1319.84 g/mol. Its IUPAC name is tert-butyl 4-(5-amino-1H-indol-3-yl)piperidine-1-carboxylate;bis(tert-butyl 4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]piperidine-1-carboxylate);methyl thiophene-2-carboximidothioate.

Molecular Properties

Compound Nametert-butyl 4-(5-amino-1H-indol-3-yl)piperidine-1-carboxylate;bis(tert-butyl 4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]piperidine-1-carboxylate);methyl thiophene-2-carboximidothioate
PubChem CID123634958
Molecular FormulaC72H90N10O6S4
Molecular Weight1319.84 g/mol
Exact Mass1318.59
IUPAC Nametert-butyl 4-(5-amino-1H-indol-3-yl)piperidine-1-carboxylate;bis(tert-butyl 4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]piperidine-1-carboxylate);methyl thiophene-2-carboximidothioate
SMILESCC(C)(C)OC(=O)N1CCC(c2c[nH]c3ccc(N)cc23)CC1.[H]/N=C(/Cc1ccc2[nH]cc(C3CCN(C(=O)OC(C)(C)C)CC3)c2c1)c1cccs1.[H]/N=C(/Cc1ccc2[nH]cc(C3CCN(C(=O)OC(C)(C)C)CC3)c2c1)c1cccs1.[H]/N=C(\SC)c1cccs1
InChIInChI=1S/2C24H29N3O2S.C18H25N3O2.C6H7NS2/c2*1-24(2,3)29-23(28)27-10-8-17(9-11-27)19-15-26-21-7-6-16(13-18(19)21)14-20(25)22-5-4-12-30-22;1-18(2,3)23-17(22)21-8-6-12(7-9-21)15-11-20-16-5-4-13(19)10-14(15)16;1-8-6(7)5-3-2-4-9-5/h2*4-7,12-13,15,17,25-26H,8-11,14H2,1-3H3;4-5,10-12,20H,6-9,19H2,1-3H3;2-4,7H,1H3/b2*25-20-;;7-6-
InChIKeyZLILTBQCJOAKJC-STKZFGCFSA-N
XLogP18.21
TPSA233.56 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001319.84
LogP ≤ 518.21
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tert-butyl 4-(5-amino-1H-indol-3-yl)piperidine-1-carboxylate;bis(tert-butyl 4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]piperidine-1-carboxylate);methyl thiophene-2-carboximidothioate with MolForge

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Related Compounds

3-[4-(dimethylamino)cyclohexyl]-1H-indol-5-amine;N,N-dimethyl-4-(5-nitro-1H-indol-3-yl)cyclohex-3-en-1-amine;4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]-N,N-dimethylcyclohexan-1-amine;methyl thiophene-2-carboximidothioate
CID 162004708
2-[3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-5-yl]-1-thiophen-2-ylethanimine
CID 58415976
tert-butyl 4-(5-fluoro-1H-indol-3-yl)piperidine-1-carboxylate
CID 22714417
tert-butyl 4-(5-methoxy-1H-indol-3-yl)piperidine-1-carboxylate
CID 45480277
tert-butyl 4-[5-(3,4-difluoroanilino)-1H-indol-3-yl]piperidine-1-carboxylate
CID 123163284
tert-butyl 4-(5-chloro-1H-indol-3-yl)piperidine-1-carboxylate;5-chloro-3-piperidin-4-yl-1H-indole;hydrochloride
CID 161384154
tert-butyl 4-[5-[(S)-chloro(cyclopropyl)methyl]-1H-indol-3-yl]piperidine-1-carboxylate
CID 139510374
[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 113087464
tert-butyl 3-(thiophene-2-carbonylamino)pyrrolidine-1-carboxylate
CID 71629640
tert-butyl 4-(7-methyl-1H-indol-3-yl)piperidine-1-carboxylate
CID 143790491
tert-butyl 4-[2-phenyl-2-(thiophene-2-carbonylamino)ethyl]piperidine-1-carboxylate
CID 137373194
2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid
CID 23655676

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-amino-1H-indol-3-yl)piperidine-1-carboxylate;bis(tert-butyl 4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]piperidine-1-carboxylate);methyl thiophene-2-carboximidothioate?
The IUPAC name of tert-butyl 4-(5-amino-1H-indol-3-yl)piperidine-1-carboxylate;bis(tert-butyl 4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]piperidine-1-carboxylate);methyl thiophene-2-carboximidothioate (CID 123634958) is tert-butyl 4-(5-amino-1H-indol-3-yl)piperidine-1-carboxylate;bis(tert-butyl 4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]piperidine-1-carboxylate);methyl thiophene-2-carboximidothioate.
What is the SMILES notation for tert-butyl 4-(5-amino-1H-indol-3-yl)piperidine-1-carboxylate;bis(tert-butyl 4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]piperidine-1-carboxylate);methyl thiophene-2-carboximidothioate?
The canonical SMILES for tert-butyl 4-(5-amino-1H-indol-3-yl)piperidine-1-carboxylate;bis(tert-butyl 4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]piperidine-1-carboxylate);methyl thiophene-2-carboximidothioate is CC(C)(C)OC(=O)N1CCC(c2c[nH]c3ccc(N)cc23)CC1.[H]/N=C(/Cc1ccc2[nH]cc(C3CCN(C(=O)OC(C)(C)C)CC3)c2c1)c1cccs1.[H]/N=C(/Cc1ccc2[nH]cc(C3CCN(C(=O)OC(C)(C)C)CC3)c2c1)c1cccs1.[H]/N=C(\SC)c1cccs1.
What is the InChIKey of tert-butyl 4-(5-amino-1H-indol-3-yl)piperidine-1-carboxylate;bis(tert-butyl 4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]piperidine-1-carboxylate);methyl thiophene-2-carboximidothioate?
The InChIKey is ZLILTBQCJOAKJC-STKZFGCFSA-N. The full InChI is InChI=1S/2C24H29N3O2S.C18H25N3O2.C6H7NS2/c2*1-24(2,3)29-23(28)27-10-8-17(9-11-27)19-15-26-21-7-6-16(13-18(19)21)14-20(25)22-5-4-12-30-22;1-18(2,3)23-17(22)21-8-6-12(7-9-21)15-11-20-16-5-4-13(19)10-14(15)16;1-8-6(7)5-3-2-4-9-5/h2*4-7,12-13,15,17,25-26H,8-11,14H2,1-3H3;4-5,10-12,20H,6-9,19H2,1-3H3;2-4,7H,1H3/b2*25-20-;;7-6-.
What are the key properties of tert-butyl 4-(5-amino-1H-indol-3-yl)piperidine-1-carboxylate;bis(tert-butyl 4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]piperidine-1-carboxylate);methyl thiophene-2-carboximidothioate?
tert-butyl 4-(5-amino-1H-indol-3-yl)piperidine-1-carboxylate;bis(tert-butyl 4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]piperidine-1-carboxylate);methyl thiophene-2-carboximidothioate has a molecular weight of 1319.84 g/mol, XLogP of 18.21, 10 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-amino-1H-indol-3-yl)piperidine-1-carboxylate;bis(tert-butyl 4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]piperidine-1-carboxylate);methyl thiophene-2-carboximidothioate is sourced from PubChem (CID 123634958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).