tert-butyl N-[1-[5-(4-aminophenyl)-1H-imidazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate;methyl ethanimidothioate;hydroiodide

C27H35IN6O2S — CID 91589642

IUPACtert-butyl N-[1-[5-(4-aminophenyl)-1H-imidazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate;methyl ethanimidothioate;hydroiodide
SMILESCC(C)(C)OC(=O)NC(Cc1c[nH]c2ccccc12)c1ncc(-c2ccc(N)cc2)[nH]1.I.[H]/N=C(\C)SC
InChIInChI=1S/C24H27N5O2.C3H7NS.HI/c1-24(2,3)31-23(30)29-20(12-16-13-26-19-7-5-4-6-18(16)19)22-27-14-21(28-22)15-8-10-17(25)11-9-15;1-3(4)5-2;/h4-11,13-14,20,26H,12,25H2,1-3H3,(H,27,28)(H,29,30);4H,1-2H3;1H/b;4-3+;
InChIKeyQANRKTKQZMQSKH-ITDJAWRYSA-N
MW634.59 g/mol
LogP6.91
Rot. Bonds5

About tert-butyl N-[1-[5-(4-aminophenyl)-1H-imidazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate;methyl ethanimidothioate;hydroiodide

tert-butyl N-[1-[5-(4-aminophenyl)-1H-imidazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate;methyl ethanimidothioate;hydroiodide (PubChem CID 91589642) has the molecular formula C27H35IN6O2S and a molecular weight of 634.59 g/mol. Its IUPAC name is tert-butyl N-[1-[5-(4-aminophenyl)-1H-imidazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate;methyl ethanimidothioate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[1-[5-(4-aminophenyl)-1H-imidazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate;methyl ethanimidothioate;hydroiodide
PubChem CID91589642
Molecular FormulaC27H35IN6O2S
Molecular Weight634.59 g/mol
Exact Mass634.16
IUPAC Nametert-butyl N-[1-[5-(4-aminophenyl)-1H-imidazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate;methyl ethanimidothioate;hydroiodide
SMILESCC(C)(C)OC(=O)NC(Cc1c[nH]c2ccccc12)c1ncc(-c2ccc(N)cc2)[nH]1.I.[H]/N=C(\C)SC
InChIInChI=1S/C24H27N5O2.C3H7NS.HI/c1-24(2,3)31-23(30)29-20(12-16-13-26-19-7-5-4-6-18(16)19)22-27-14-21(28-22)15-8-10-17(25)11-9-15;1-3(4)5-2;/h4-11,13-14,20,26H,12,25H2,1-3H3,(H,27,28)(H,29,30);4H,1-2H3;1H/b;4-3+;
InChIKeyQANRKTKQZMQSKH-ITDJAWRYSA-N
XLogP6.91
TPSA132.67 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.59
LogP ≤ 56.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

CID 161183001
CID 161183001
2-[2-[(1S)-2-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]-2-methylpropanoic acid
CID 20756586
tert-butyl N-[(1R)-2-(5,6-difluoro-1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamate
CID 59410544
tert-butyl N-[(1R)-1-(4,5-diphenyl-1H-imidazol-2-yl)-2-(1H-indol-3-yl)ethyl]carbamate
CID 10950909
N-[2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]furan-2-carboxamide
CID 22573945
tert-butyl N-[(1R)-2-naphthalen-2-yl-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamate;(2S)-4-(9H-fluoren-9-ylmethoxy)-2-(1H-indol-3-ylmethyl)-N-[(1R)-2-naphthalen-2-yl-1-(5-phenyl-1H-imidazol-2-yl)ethyl]butanamide
CID 159633240
ethyl N-[(2R)-1-[[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
CID 155266711
tert-butyl N-[(1R)-2-naphthalen-2-yl-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamate
CID 59838366
tert-butyl N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamate
CID 20744818
tert-butyl N-[1-(4-cyanophenyl)-2-(1H-indol-3-yl)ethyl]carbamate
CID 146168165
tert-butyl N-[(2R)-1-hydrazinyl-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 7109658
prop-2-enyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11210113

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-(4-aminophenyl)-1H-imidazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate;methyl ethanimidothioate;hydroiodide?
The IUPAC name of tert-butyl N-[1-[5-(4-aminophenyl)-1H-imidazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate;methyl ethanimidothioate;hydroiodide (CID 91589642) is tert-butyl N-[1-[5-(4-aminophenyl)-1H-imidazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate;methyl ethanimidothioate;hydroiodide.
What is the SMILES notation for tert-butyl N-[1-[5-(4-aminophenyl)-1H-imidazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate;methyl ethanimidothioate;hydroiodide?
The canonical SMILES for tert-butyl N-[1-[5-(4-aminophenyl)-1H-imidazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate;methyl ethanimidothioate;hydroiodide is CC(C)(C)OC(=O)NC(Cc1c[nH]c2ccccc12)c1ncc(-c2ccc(N)cc2)[nH]1.I.[H]/N=C(\C)SC.
What is the InChIKey of tert-butyl N-[1-[5-(4-aminophenyl)-1H-imidazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate;methyl ethanimidothioate;hydroiodide?
The InChIKey is QANRKTKQZMQSKH-ITDJAWRYSA-N. The full InChI is InChI=1S/C24H27N5O2.C3H7NS.HI/c1-24(2,3)31-23(30)29-20(12-16-13-26-19-7-5-4-6-18(16)19)22-27-14-21(28-22)15-8-10-17(25)11-9-15;1-3(4)5-2;/h4-11,13-14,20,26H,12,25H2,1-3H3,(H,27,28)(H,29,30);4H,1-2H3;1H/b;4-3+;.
What are the key properties of tert-butyl N-[1-[5-(4-aminophenyl)-1H-imidazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate;methyl ethanimidothioate;hydroiodide?
tert-butyl N-[1-[5-(4-aminophenyl)-1H-imidazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate;methyl ethanimidothioate;hydroiodide has a molecular weight of 634.59 g/mol, XLogP of 6.91, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-(4-aminophenyl)-1H-imidazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate;methyl ethanimidothioate;hydroiodide is sourced from PubChem (CID 91589642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).