methyl 2-[[1-[3-(4-carbamimidoylphenyl)propyl]-2,3-dimethylindol-5-yl]amino]-2-quinolin-8-ylsulfonylacetate;hydroiodide

C32H34IN5O4S — CID 70065928

IUPACmethyl 2-[[1-[3-(4-carbamimidoylphenyl)propyl]-2,3-dimethylindol-5-yl]amino]-2-quinolin-8-ylsulfonylacetate;hydroiodide
SMILESI.[H]/N=C(\N)c1ccc(CCCn2c(C)c(C)c3cc(NC(C(=O)OC)S(=O)(=O)c4cccc5cccnc45)ccc32)cc1
InChIInChI=1S/C32H33N5O4S.HI/c1-20-21(2)37(18-6-7-22-11-13-24(14-12-22)30(33)34)27-16-15-25(19-26(20)27)36-31(32(38)41-3)42(39,40)28-10-4-8-23-9-5-17-35-29(23)28;/h4-5,8-17,19,31,36H,6-7,18H2,1-3H3,(H3,33,34);1H
InChIKeyHGWAHNAHHKFYCM-UHFFFAOYSA-N
MW711.63 g/mol
LogP5.73
Rot. Bonds10

About methyl 2-[[1-[3-(4-carbamimidoylphenyl)propyl]-2,3-dimethylindol-5-yl]amino]-2-quinolin-8-ylsulfonylacetate;hydroiodide

methyl 2-[[1-[3-(4-carbamimidoylphenyl)propyl]-2,3-dimethylindol-5-yl]amino]-2-quinolin-8-ylsulfonylacetate;hydroiodide (PubChem CID 70065928) has the molecular formula C32H34IN5O4S and a molecular weight of 711.63 g/mol. Its IUPAC name is methyl 2-[[1-[3-(4-carbamimidoylphenyl)propyl]-2,3-dimethylindol-5-yl]amino]-2-quinolin-8-ylsulfonylacetate;hydroiodide.

Molecular Properties

Compound Namemethyl 2-[[1-[3-(4-carbamimidoylphenyl)propyl]-2,3-dimethylindol-5-yl]amino]-2-quinolin-8-ylsulfonylacetate;hydroiodide
PubChem CID70065928
Molecular FormulaC32H34IN5O4S
Molecular Weight711.63 g/mol
Exact Mass711.14
IUPAC Namemethyl 2-[[1-[3-(4-carbamimidoylphenyl)propyl]-2,3-dimethylindol-5-yl]amino]-2-quinolin-8-ylsulfonylacetate;hydroiodide
SMILESI.[H]/N=C(\N)c1ccc(CCCn2c(C)c(C)c3cc(NC(C(=O)OC)S(=O)(=O)c4cccc5cccnc45)ccc32)cc1
InChIInChI=1S/C32H33N5O4S.HI/c1-20-21(2)37(18-6-7-22-11-13-24(14-12-22)30(33)34)27-16-15-25(19-26(20)27)36-31(32(38)41-3)42(39,40)28-10-4-8-23-9-5-17-35-29(23)28;/h4-5,8-17,19,31,36H,6-7,18H2,1-3H3,(H3,33,34);1H
InChIKeyHGWAHNAHHKFYCM-UHFFFAOYSA-N
XLogP5.73
TPSA140.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.63
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze methyl 2-[[1-[3-(4-carbamimidoylphenyl)propyl]-2,3-dimethylindol-5-yl]amino]-2-quinolin-8-ylsulfonylacetate;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[1-methyl-5-(quinolin-8-ylsulfonylamino)indol-2-yl]methyl]benzenecarboximidamide;hydrochloride
CID 23302532
4-[2-[1-methyl-6-(quinolin-8-ylsulfonylamino)imidazo[4,5-b]pyridin-2-yl]ethyl]benzenecarboximidamide;hydrochloride
CID 23296474
[1-methyl-5-(quinolin-8-ylsulfonylamino)indol-3-yl] N-(4-carbamimidoylphenyl)carbamate;hydrochloride
CID 70065019
ethyl 2-[2-[(4-carbamimidoylphenoxy)methyl]-5-(quinolin-8-ylsulfonylamino)benzimidazol-1-yl]acetate
CID 23296501
2-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylindol-5-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride
CID 23302565
2-[[2-(4-carbamimidoylanilino)-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetic acid
CID 23302333
2-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride
CID 23302796
4-quinolin-8-ylsulfonylbenzenecarboximidamide
CID 57159416
4-[[3-bromo-6-(quinolin-8-ylsulfonylamino)-1-benzofuran-2-yl]methyl]benzenecarboximidamide
CID 23302369
ethyl 4-amino-2-[[2-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetyl]amino]-4-oxobutanoate
CID 23302851
2-[[3-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-methylindol-6-yl]-quinolin-8-ylsulfonylamino]acetic acid
CID 54026175
4-[2-[5-[[2-[2-(diethylamino)ethyl]phenyl]sulfonylamino]-1-(3-phenylpropyl)benzimidazol-2-yl]ethyl]benzenecarboximidamide
CID 70159096

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[3-(4-carbamimidoylphenyl)propyl]-2,3-dimethylindol-5-yl]amino]-2-quinolin-8-ylsulfonylacetate;hydroiodide?
The IUPAC name of methyl 2-[[1-[3-(4-carbamimidoylphenyl)propyl]-2,3-dimethylindol-5-yl]amino]-2-quinolin-8-ylsulfonylacetate;hydroiodide (CID 70065928) is methyl 2-[[1-[3-(4-carbamimidoylphenyl)propyl]-2,3-dimethylindol-5-yl]amino]-2-quinolin-8-ylsulfonylacetate;hydroiodide.
What is the SMILES notation for methyl 2-[[1-[3-(4-carbamimidoylphenyl)propyl]-2,3-dimethylindol-5-yl]amino]-2-quinolin-8-ylsulfonylacetate;hydroiodide?
The canonical SMILES for methyl 2-[[1-[3-(4-carbamimidoylphenyl)propyl]-2,3-dimethylindol-5-yl]amino]-2-quinolin-8-ylsulfonylacetate;hydroiodide is I.[H]/N=C(\N)c1ccc(CCCn2c(C)c(C)c3cc(NC(C(=O)OC)S(=O)(=O)c4cccc5cccnc45)ccc32)cc1.
What is the InChIKey of methyl 2-[[1-[3-(4-carbamimidoylphenyl)propyl]-2,3-dimethylindol-5-yl]amino]-2-quinolin-8-ylsulfonylacetate;hydroiodide?
The InChIKey is HGWAHNAHHKFYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O4S.HI/c1-20-21(2)37(18-6-7-22-11-13-24(14-12-22)30(33)34)27-16-15-25(19-26(20)27)36-31(32(38)41-3)42(39,40)28-10-4-8-23-9-5-17-35-29(23)28;/h4-5,8-17,19,31,36H,6-7,18H2,1-3H3,(H3,33,34);1H.
What are the key properties of methyl 2-[[1-[3-(4-carbamimidoylphenyl)propyl]-2,3-dimethylindol-5-yl]amino]-2-quinolin-8-ylsulfonylacetate;hydroiodide?
methyl 2-[[1-[3-(4-carbamimidoylphenyl)propyl]-2,3-dimethylindol-5-yl]amino]-2-quinolin-8-ylsulfonylacetate;hydroiodide has a molecular weight of 711.63 g/mol, XLogP of 5.73, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-[3-(4-carbamimidoylphenyl)propyl]-2,3-dimethylindol-5-yl]amino]-2-quinolin-8-ylsulfonylacetate;hydroiodide is sourced from PubChem (CID 70065928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).