methyl 3-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylindole-5-carbonyl]anilino)propanoate;hydroiodide

C28H30IN5O3 — CID 18412383

IUPACmethyl 3-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylindole-5-carbonyl]anilino)propanoate;hydroiodide
SMILESI.[H]/N=C(\N)c1ccc(NCc2cc3cc(C(=O)N(CCC(=O)OC)c4ccccc4)ccc3n2C)cc1
InChIInChI=1S/C28H29N5O3.HI/c1-32-24(18-31-22-11-8-19(9-12-22)27(29)30)17-21-16-20(10-13-25(21)32)28(35)33(15-14-26(34)36-2)23-6-4-3-5-7-23;/h3-13,16-17,31H,14-15,18H2,1-2H3,(H3,29,30);1H
InChIKeyDLEKUDHEVFGCIB-UHFFFAOYSA-N
MW611.48 g/mol
LogP4.90
Rot. Bonds9

About methyl 3-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylindole-5-carbonyl]anilino)propanoate;hydroiodide

methyl 3-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylindole-5-carbonyl]anilino)propanoate;hydroiodide (PubChem CID 18412383) has the molecular formula C28H30IN5O3 and a molecular weight of 611.48 g/mol. Its IUPAC name is methyl 3-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylindole-5-carbonyl]anilino)propanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 3-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylindole-5-carbonyl]anilino)propanoate;hydroiodide
PubChem CID18412383
Molecular FormulaC28H30IN5O3
Molecular Weight611.48 g/mol
Exact Mass611.14
IUPAC Namemethyl 3-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylindole-5-carbonyl]anilino)propanoate;hydroiodide
SMILESI.[H]/N=C(\N)c1ccc(NCc2cc3cc(C(=O)N(CCC(=O)OC)c4ccccc4)ccc3n2C)cc1
InChIInChI=1S/C28H29N5O3.HI/c1-32-24(18-31-22-11-8-19(9-12-22)27(29)30)17-21-16-20(10-13-25(21)32)28(35)33(15-14-26(34)36-2)23-6-4-3-5-7-23;/h3-13,16-17,31H,14-15,18H2,1-2H3,(H3,29,30);1H
InChIKeyDLEKUDHEVFGCIB-UHFFFAOYSA-N
XLogP4.90
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.48
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

methyl 3-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylthieno[2,3-d]imidazole-5-carbonyl]anilino)propanoate;hydrochloride
CID 142643821
ethyl 4-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate;dihydrochloride
CID 18412677
methyl 4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate
CID 18412611
methyl 4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate;dihydrochloride
CID 18412610
ethyl 3-(N-[2-[(4-carbamimidoyl-N-methylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate;hydrochloride
CID 18412430
methyl 3-(N-[2-[[4-[(E)-N'-cyclohexyloxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate
CID 18412289
ethanol;ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;hydrochloride
CID 45280064
3-(N-[2-[(4-carbamimidoylanilino)methyl]-1,3-benzothiazole-5-carbonyl]anilino)propanoic acid
CID 15433216
ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;methane;1,4-xylene
CID 159314609
ethyl 3-(N-[2-[(4-carbamimidoylanilino)methyl]-[1,3]thiazolo[5,4-b]pyridine-6-carbonyl]anilino)propanoate
CID 18412729
3-[[2-[(4-carbamimidoylanilino)methyl]-1-(trideuteriomethyl)benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid
CID 71315160
4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoic acid
CID 15433217

Frequently Asked Questions

What is the IUPAC name of methyl 3-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylindole-5-carbonyl]anilino)propanoate;hydroiodide?
The IUPAC name of methyl 3-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylindole-5-carbonyl]anilino)propanoate;hydroiodide (CID 18412383) is methyl 3-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylindole-5-carbonyl]anilino)propanoate;hydroiodide.
What is the SMILES notation for methyl 3-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylindole-5-carbonyl]anilino)propanoate;hydroiodide?
The canonical SMILES for methyl 3-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylindole-5-carbonyl]anilino)propanoate;hydroiodide is I.[H]/N=C(\N)c1ccc(NCc2cc3cc(C(=O)N(CCC(=O)OC)c4ccccc4)ccc3n2C)cc1.
What is the InChIKey of methyl 3-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylindole-5-carbonyl]anilino)propanoate;hydroiodide?
The InChIKey is DLEKUDHEVFGCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O3.HI/c1-32-24(18-31-22-11-8-19(9-12-22)27(29)30)17-21-16-20(10-13-25(21)32)28(35)33(15-14-26(34)36-2)23-6-4-3-5-7-23;/h3-13,16-17,31H,14-15,18H2,1-2H3,(H3,29,30);1H.
What are the key properties of methyl 3-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylindole-5-carbonyl]anilino)propanoate;hydroiodide?
methyl 3-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylindole-5-carbonyl]anilino)propanoate;hydroiodide has a molecular weight of 611.48 g/mol, XLogP of 4.90, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylindole-5-carbonyl]anilino)propanoate;hydroiodide is sourced from PubChem (CID 18412383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).