tert-butyl 4-[N'-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide

C23H36IN5O4 — CID 111975546

IUPACtert-butyl 4-[N'-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCOc1cc(OC)c2cc(CCC/N=C(\N)N3CCN(C(=O)OC(C)(C)C)CC3)[nH]c2c1.I
InChIInChI=1S/C23H35N5O4.HI/c1-23(2,3)32-22(29)28-11-9-27(10-12-28)21(24)25-8-6-7-16-13-18-19(26-16)14-17(30-4)15-20(18)31-5;/h13-15,26H,6-12H2,1-5H3,(H2,24,25);1H
InChIKeyRWKRATDTMJWTQK-UHFFFAOYSA-N
MW573.48 g/mol
LogP3.60
Rot. Bonds6

About tert-butyl 4-[N'-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide

tert-butyl 4-[N'-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 111975546) has the molecular formula C23H36IN5O4 and a molecular weight of 573.48 g/mol. Its IUPAC name is tert-butyl 4-[N'-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 4-[N'-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
PubChem CID111975546
Molecular FormulaC23H36IN5O4
Molecular Weight573.48 g/mol
Exact Mass573.18
IUPAC Nametert-butyl 4-[N'-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCOc1cc(OC)c2cc(CCC/N=C(\N)N3CCN(C(=O)OC(C)(C)C)CC3)[nH]c2c1.I
InChIInChI=1S/C23H35N5O4.HI/c1-23(2,3)32-22(29)28-11-9-27(10-12-28)21(24)25-8-6-7-16-13-18-19(26-16)14-17(30-4)15-20(18)31-5;/h13-15,26H,6-12H2,1-5H3,(H2,24,25);1H
InChIKeyRWKRATDTMJWTQK-UHFFFAOYSA-N
XLogP3.60
TPSA105.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.48
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 4-[N'-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide with MolForge

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Related Compounds

tert-butyl 4-[N'-[3-(4-methoxyphenoxy)propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111079463
tert-butyl 4-[N'-(3-phenylpropyl)carbamimidoyl]piperazine-1-carboxylate
CID 111024926
2-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-1-hexylguanidine;hydroiodide
CID 111975538
tert-butyl 4-[N'-[3-[(4-methoxyphenyl)methoxy]propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111099434
2-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111975583
tert-butyl 4-[N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111058415
tert-butyl 4-[N'-[(2-methoxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111025233
tert-butyl 4-[N'-(3-butoxypropyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111025840
tert-butyl 4-[N'-[2-[(3-methoxybenzoyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111043070
tert-butyl 4-[N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111802115
tert-butyl 4-[N'-(3-methylsulfonylpropyl)carbamimidoyl]piperazine-1-carboxylate
CID 111067206
tert-butyl 4-[N'-[2-(tert-butylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111803385

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N'-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 4-[N'-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (CID 111975546) is tert-butyl 4-[N'-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 4-[N'-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 4-[N'-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is COc1cc(OC)c2cc(CCC/N=C(\N)N3CCN(C(=O)OC(C)(C)C)CC3)[nH]c2c1.I.
What is the InChIKey of tert-butyl 4-[N'-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The InChIKey is RWKRATDTMJWTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O4.HI/c1-23(2,3)32-22(29)28-11-9-27(10-12-28)21(24)25-8-6-7-16-13-18-19(26-16)14-17(30-4)15-20(18)31-5;/h13-15,26H,6-12H2,1-5H3,(H2,24,25);1H.
What are the key properties of tert-butyl 4-[N'-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
tert-butyl 4-[N'-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 573.48 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[N'-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111975546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).