tert-butyl N-[4-(5-amino-1H-indol-3-yl)cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohexyl]-N-methylcarbamate;4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]-N-methylcyclohexan-1-amine;methyl thiophene-2-carboximidothioate;hydrochloride;hydroiodide

C73H96ClIN10O4S4 — CID 158395668

IUPACtert-butyl N-[4-(5-amino-1H-indol-3-yl)cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohexyl]-N-methylcarbamate;4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]-N-methylcyclohexan-1-amine;methyl thiophene-2-carboximidothioate;hydrochloride;hydroiodide
SMILESCN(C(=O)OC(C)(C)C)C1CCC(c2c[nH]c3ccc(N)cc23)CC1.Cl.I.[H]/N=C(/Cc1ccc2[nH]cc(C3CCC(N(C)C(=O)OC(C)(C)C)CC3)c2c1)c1cccs1.[H]/N=C(/Cc1ccc2[nH]cc(C3CCC(NC)CC3)c2c1)c1cccs1.[H]/N=C(\SC)c1cccs1
InChIInChI=1S/C26H33N3O2S.C21H25N3S.C20H29N3O2.C6H7NS2.ClH.HI/c1-26(2,3)31-25(30)29(4)19-10-8-18(9-11-19)21-16-28-23-12-7-17(14-20(21)23)15-22(27)24-6-5-13-32-24;1-23-16-7-5-15(6-8-16)18-13-24-20-9-4-14(11-17(18)20)12-19(22)21-3-2-10-25-21;1-20(2,3)25-19(24)23(4)15-8-5-13(6-9-15)17-12-22-18-10-7-14(21)11-16(17)18;1-8-6(7)5-3-2-4-9-5;;/h5-7,12-14,16,18-19,27-28H,8-11,15H2,1-4H3;2-4,9-11,13,15-16,22-24H,5-8,12H2,1H3;7,10-13,15,22H,5-6,8-9,21H2,1-4H3;2-4,7H,1H3;2*1H/b27-22-;22-19-;;7-6-;;
InChIKeyWUBOEERXQIZMMJ-RZWUTEGSSA-N
MW1468.26 g/mol
LogP19.94
Rot. Bonds13

About tert-butyl N-[4-(5-amino-1H-indol-3-yl)cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohexyl]-N-methylcarbamate;4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]-N-methylcyclohexan-1-amine;methyl thiophene-2-carboximidothioate;hydrochloride;hydroiodide

tert-butyl N-[4-(5-amino-1H-indol-3-yl)cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohexyl]-N-methylcarbamate;4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]-N-methylcyclohexan-1-amine;methyl thiophene-2-carboximidothioate;hydrochloride;hydroiodide (PubChem CID 158395668) has the molecular formula C73H96ClIN10O4S4 and a molecular weight of 1468.26 g/mol. Its IUPAC name is tert-butyl N-[4-(5-amino-1H-indol-3-yl)cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohexyl]-N-methylcarbamate;4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]-N-methylcyclohexan-1-amine;methyl thiophene-2-carboximidothioate;hydrochloride;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[4-(5-amino-1H-indol-3-yl)cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohexyl]-N-methylcarbamate;4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]-N-methylcyclohexan-1-amine;methyl thiophene-2-carboximidothioate;hydrochloride;hydroiodide
PubChem CID158395668
Molecular FormulaC73H96ClIN10O4S4
Molecular Weight1468.26 g/mol
Exact Mass1466.52
IUPAC Nametert-butyl N-[4-(5-amino-1H-indol-3-yl)cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohexyl]-N-methylcarbamate;4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]-N-methylcyclohexan-1-amine;methyl thiophene-2-carboximidothioate;hydrochloride;hydroiodide
SMILESCN(C(=O)OC(C)(C)C)C1CCC(c2c[nH]c3ccc(N)cc23)CC1.Cl.I.[H]/N=C(/Cc1ccc2[nH]cc(C3CCC(N(C)C(=O)OC(C)(C)C)CC3)c2c1)c1cccs1.[H]/N=C(/Cc1ccc2[nH]cc(C3CCC(NC)CC3)c2c1)c1cccs1.[H]/N=C(\SC)c1cccs1
InChIInChI=1S/C26H33N3O2S.C21H25N3S.C20H29N3O2.C6H7NS2.ClH.HI/c1-26(2,3)31-25(30)29(4)19-10-8-18(9-11-19)21-16-28-23-12-7-17(14-20(21)23)15-22(27)24-6-5-13-32-24;1-23-16-7-5-15(6-8-16)18-13-24-20-9-4-14(11-17(18)20)12-19(22)21-3-2-10-25-21;1-20(2,3)25-19(24)23(4)15-8-5-13(6-9-15)17-12-22-18-10-7-14(21)11-16(17)18;1-8-6(7)5-3-2-4-9-5;;/h5-7,12-14,16,18-19,27-28H,8-11,15H2,1-4H3;2-4,9-11,13,15-16,22-24H,5-8,12H2,1H3;7,10-13,15,22H,5-6,8-9,21H2,1-4H3;2-4,7H,1H3;2*1H/b27-22-;22-19-;;7-6-;;
InChIKeyWUBOEERXQIZMMJ-RZWUTEGSSA-N
XLogP19.94
TPSA216.05 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001468.26
LogP ≤ 519.94
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-(5-amino-1H-indol-3-yl)cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohexyl]-N-methylcarbamate;4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]-N-methylcyclohexan-1-amine;methyl thiophene-2-carboximidothioate;hydrochloride;hydroiodide with MolForge

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Related Compounds

tert-Butyl methyl(4-(5-(thiophene-2-carboximidamido)-1H-indol-3-yl)cyclohexyl)carbamate
CID 57384804
tert-Butyl ethyl(3-(5-(thiophene-2-carboximidamido)-1H-indol-3-yl)cyclohexyl)carbamate
CID 57701029
tert-Butyl methyl(3-(5-(thiophene-2-carboximidamido)-1H-indol-3-yl)cyclohexyl)carbamate
CID 57701033
tert-butyl N-[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohex-3-en-1-yl]-N-methylcarbamate
CID 58415982
tert-butyl N-ethyl-N-[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohexyl]carbamate
CID 58415994
tert-butyl N-[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohexyl]-N-methylcarbamate
CID 58415996
tert-Butyl ethyl(4-(5-(thiophene-2-carboximidamido)-1H-indol-3-yl)cyclohexyl)carbamate
CID 59715773
tert-butyl N-[3-[5-[(N-iodo-C-thiophen-2-ylcarbonimidoyl)amino]-1H-indol-3-yl]cyclohexyl]-N-methylcarbamate
CID 70993523
(2S)-N-[4-[bis[4-[[(2S)-3-(1H-indol-3-yl)-2-[(2-thiophen-3-ylacetyl)amino]propanoyl]amino]phenyl]methyl]phenyl]-3-(1H-indol-3-yl)-2-[(2-thiophen-3-ylacetyl)amino]propanamide
CID 87971273
tert-butyl N-ethyl-N-[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohexyl]carbamate;N-ethyl-4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohexan-1-amine
CID 123607031
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
ethyl 2-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]ethanimidothioate;[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]piperidin-1-yl]-phenylmethanone;4-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]-1-phenyl-3-sulfanylidenebutan-1-one
CID 123881925

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(5-amino-1H-indol-3-yl)cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohexyl]-N-methylcarbamate;4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]-N-methylcyclohexan-1-amine;methyl thiophene-2-carboximidothioate;hydrochloride;hydroiodide?
The IUPAC name of tert-butyl N-[4-(5-amino-1H-indol-3-yl)cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohexyl]-N-methylcarbamate;4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]-N-methylcyclohexan-1-amine;methyl thiophene-2-carboximidothioate;hydrochloride;hydroiodide (CID 158395668) is tert-butyl N-[4-(5-amino-1H-indol-3-yl)cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohexyl]-N-methylcarbamate;4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]-N-methylcyclohexan-1-amine;methyl thiophene-2-carboximidothioate;hydrochloride;hydroiodide.
What is the SMILES notation for tert-butyl N-[4-(5-amino-1H-indol-3-yl)cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohexyl]-N-methylcarbamate;4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]-N-methylcyclohexan-1-amine;methyl thiophene-2-carboximidothioate;hydrochloride;hydroiodide?
The canonical SMILES for tert-butyl N-[4-(5-amino-1H-indol-3-yl)cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohexyl]-N-methylcarbamate;4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]-N-methylcyclohexan-1-amine;methyl thiophene-2-carboximidothioate;hydrochloride;hydroiodide is CN(C(=O)OC(C)(C)C)C1CCC(c2c[nH]c3ccc(N)cc23)CC1.Cl.I.[H]/N=C(/Cc1ccc2[nH]cc(C3CCC(N(C)C(=O)OC(C)(C)C)CC3)c2c1)c1cccs1.[H]/N=C(/Cc1ccc2[nH]cc(C3CCC(NC)CC3)c2c1)c1cccs1.[H]/N=C(\SC)c1cccs1.
What is the InChIKey of tert-butyl N-[4-(5-amino-1H-indol-3-yl)cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohexyl]-N-methylcarbamate;4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]-N-methylcyclohexan-1-amine;methyl thiophene-2-carboximidothioate;hydrochloride;hydroiodide?
The InChIKey is WUBOEERXQIZMMJ-RZWUTEGSSA-N. The full InChI is InChI=1S/C26H33N3O2S.C21H25N3S.C20H29N3O2.C6H7NS2.ClH.HI/c1-26(2,3)31-25(30)29(4)19-10-8-18(9-11-19)21-16-28-23-12-7-17(14-20(21)23)15-22(27)24-6-5-13-32-24;1-23-16-7-5-15(6-8-16)18-13-24-20-9-4-14(11-17(18)20)12-19(22)21-3-2-10-25-21;1-20(2,3)25-19(24)23(4)15-8-5-13(6-9-15)17-12-22-18-10-7-14(21)11-16(17)18;1-8-6(7)5-3-2-4-9-5;;/h5-7,12-14,16,18-19,27-28H,8-11,15H2,1-4H3;2-4,9-11,13,15-16,22-24H,5-8,12H2,1H3;7,10-13,15,22H,5-6,8-9,21H2,1-4H3;2-4,7H,1H3;2*1H/b27-22-;22-19-;;7-6-;;.
What are the key properties of tert-butyl N-[4-(5-amino-1H-indol-3-yl)cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohexyl]-N-methylcarbamate;4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]-N-methylcyclohexan-1-amine;methyl thiophene-2-carboximidothioate;hydrochloride;hydroiodide?
tert-butyl N-[4-(5-amino-1H-indol-3-yl)cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohexyl]-N-methylcarbamate;4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]-N-methylcyclohexan-1-amine;methyl thiophene-2-carboximidothioate;hydrochloride;hydroiodide has a molecular weight of 1468.26 g/mol, XLogP of 19.94, 13 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(5-amino-1H-indol-3-yl)cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohexyl]-N-methylcarbamate;4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]-N-methylcyclohexan-1-amine;methyl thiophene-2-carboximidothioate;hydrochloride;hydroiodide is sourced from PubChem (CID 158395668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).