3-(dimethylamino)propyl 1-benzylsulfonyl-5-phenylindole-2-carboxylate;hydrochloride

C27H29ClN2O4S — CID 44533233

IUPAC3-(dimethylamino)propyl 1-benzylsulfonyl-5-phenylindole-2-carboxylate;hydrochloride
SMILESCN(C)CCCOC(=O)c1cc2cc(-c3ccccc3)ccc2n1S(=O)(=O)Cc1ccccc1.Cl
InChIInChI=1S/C27H28N2O4S.ClH/c1-28(2)16-9-17-33-27(30)26-19-24-18-23(22-12-7-4-8-13-22)14-15-25(24)29(26)34(31,32)20-21-10-5-3-6-11-21;/h3-8,10-15,18-19H,9,16-17,20H2,1-2H3;1H
InChIKeyCCDKMRJLTLVKNT-UHFFFAOYSA-N
MW513.06 g/mol
LogP5.22
Rot. Bonds9

About 3-(dimethylamino)propyl 1-benzylsulfonyl-5-phenylindole-2-carboxylate;hydrochloride

3-(dimethylamino)propyl 1-benzylsulfonyl-5-phenylindole-2-carboxylate;hydrochloride (PubChem CID 44533233) has the molecular formula C27H29ClN2O4S and a molecular weight of 513.06 g/mol. Its IUPAC name is 3-(dimethylamino)propyl 1-benzylsulfonyl-5-phenylindole-2-carboxylate;hydrochloride.

Molecular Properties

Compound Name3-(dimethylamino)propyl 1-benzylsulfonyl-5-phenylindole-2-carboxylate;hydrochloride
PubChem CID44533233
Molecular FormulaC27H29ClN2O4S
Molecular Weight513.06 g/mol
Exact Mass512.15
IUPAC Name3-(dimethylamino)propyl 1-benzylsulfonyl-5-phenylindole-2-carboxylate;hydrochloride
SMILESCN(C)CCCOC(=O)c1cc2cc(-c3ccccc3)ccc2n1S(=O)(=O)Cc1ccccc1.Cl
InChIInChI=1S/C27H28N2O4S.ClH/c1-28(2)16-9-17-33-27(30)26-19-24-18-23(22-12-7-4-8-13-22)14-15-25(24)29(26)34(31,32)20-21-10-5-3-6-11-21;/h3-8,10-15,18-19H,9,16-17,20H2,1-2H3;1H
InChIKeyCCDKMRJLTLVKNT-UHFFFAOYSA-N
XLogP5.22
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.06
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)propyl 1-benzylsulfonyl-5-phenylindole-2-carboxylate;hydrochloride?
The IUPAC name of 3-(dimethylamino)propyl 1-benzylsulfonyl-5-phenylindole-2-carboxylate;hydrochloride (CID 44533233) is 3-(dimethylamino)propyl 1-benzylsulfonyl-5-phenylindole-2-carboxylate;hydrochloride.
What is the SMILES notation for 3-(dimethylamino)propyl 1-benzylsulfonyl-5-phenylindole-2-carboxylate;hydrochloride?
The canonical SMILES for 3-(dimethylamino)propyl 1-benzylsulfonyl-5-phenylindole-2-carboxylate;hydrochloride is CN(C)CCCOC(=O)c1cc2cc(-c3ccccc3)ccc2n1S(=O)(=O)Cc1ccccc1.Cl.
What is the InChIKey of 3-(dimethylamino)propyl 1-benzylsulfonyl-5-phenylindole-2-carboxylate;hydrochloride?
The InChIKey is CCDKMRJLTLVKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4S.ClH/c1-28(2)16-9-17-33-27(30)26-19-24-18-23(22-12-7-4-8-13-22)14-15-25(24)29(26)34(31,32)20-21-10-5-3-6-11-21;/h3-8,10-15,18-19H,9,16-17,20H2,1-2H3;1H.
What are the key properties of 3-(dimethylamino)propyl 1-benzylsulfonyl-5-phenylindole-2-carboxylate;hydrochloride?
3-(dimethylamino)propyl 1-benzylsulfonyl-5-phenylindole-2-carboxylate;hydrochloride has a molecular weight of 513.06 g/mol, XLogP of 5.22, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)propyl 1-benzylsulfonyl-5-phenylindole-2-carboxylate;hydrochloride is sourced from PubChem (CID 44533233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).