(1-methylpiperidin-4-yl) 1-(benzenesulfonyl)-5-phenylindole-2-carboxylate;hydrochloride

C27H27ClN2O4S — CID 44533213

IUPAC(1-methylpiperidin-4-yl) 1-(benzenesulfonyl)-5-phenylindole-2-carboxylate;hydrochloride
SMILESCN1CCC(OC(=O)c2cc3cc(-c4ccccc4)ccc3n2S(=O)(=O)c2ccccc2)CC1.Cl
InChIInChI=1S/C27H26N2O4S.ClH/c1-28-16-14-23(15-17-28)33-27(30)26-19-22-18-21(20-8-4-2-5-9-20)12-13-25(22)29(26)34(31,32)24-10-6-3-7-11-24;/h2-13,18-19,23H,14-17H2,1H3;1H
InChIKeyRFNZERNDMRRUPM-UHFFFAOYSA-N
MW511.04 g/mol
LogP5.22
Rot. Bonds5

About (1-methylpiperidin-4-yl) 1-(benzenesulfonyl)-5-phenylindole-2-carboxylate;hydrochloride

(1-methylpiperidin-4-yl) 1-(benzenesulfonyl)-5-phenylindole-2-carboxylate;hydrochloride (PubChem CID 44533213) has the molecular formula C27H27ClN2O4S and a molecular weight of 511.04 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl) 1-(benzenesulfonyl)-5-phenylindole-2-carboxylate;hydrochloride.

Molecular Properties

Compound Name(1-methylpiperidin-4-yl) 1-(benzenesulfonyl)-5-phenylindole-2-carboxylate;hydrochloride
PubChem CID44533213
Molecular FormulaC27H27ClN2O4S
Molecular Weight511.04 g/mol
Exact Mass510.14
IUPAC Name(1-methylpiperidin-4-yl) 1-(benzenesulfonyl)-5-phenylindole-2-carboxylate;hydrochloride
SMILESCN1CCC(OC(=O)c2cc3cc(-c4ccccc4)ccc3n2S(=O)(=O)c2ccccc2)CC1.Cl
InChIInChI=1S/C27H26N2O4S.ClH/c1-28-16-14-23(15-17-28)33-27(30)26-19-22-18-21(20-8-4-2-5-9-20)12-13-25(22)29(26)34(31,32)24-10-6-3-7-11-24;/h2-13,18-19,23H,14-17H2,1H3;1H
InChIKeyRFNZERNDMRRUPM-UHFFFAOYSA-N
XLogP5.22
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.04
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-4-yl) 1-(benzenesulfonyl)-5-phenylindole-2-carboxylate;hydrochloride?
The IUPAC name of (1-methylpiperidin-4-yl) 1-(benzenesulfonyl)-5-phenylindole-2-carboxylate;hydrochloride (CID 44533213) is (1-methylpiperidin-4-yl) 1-(benzenesulfonyl)-5-phenylindole-2-carboxylate;hydrochloride.
What is the SMILES notation for (1-methylpiperidin-4-yl) 1-(benzenesulfonyl)-5-phenylindole-2-carboxylate;hydrochloride?
The canonical SMILES for (1-methylpiperidin-4-yl) 1-(benzenesulfonyl)-5-phenylindole-2-carboxylate;hydrochloride is CN1CCC(OC(=O)c2cc3cc(-c4ccccc4)ccc3n2S(=O)(=O)c2ccccc2)CC1.Cl.
What is the InChIKey of (1-methylpiperidin-4-yl) 1-(benzenesulfonyl)-5-phenylindole-2-carboxylate;hydrochloride?
The InChIKey is RFNZERNDMRRUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4S.ClH/c1-28-16-14-23(15-17-28)33-27(30)26-19-22-18-21(20-8-4-2-5-9-20)12-13-25(22)29(26)34(31,32)24-10-6-3-7-11-24;/h2-13,18-19,23H,14-17H2,1H3;1H.
What are the key properties of (1-methylpiperidin-4-yl) 1-(benzenesulfonyl)-5-phenylindole-2-carboxylate;hydrochloride?
(1-methylpiperidin-4-yl) 1-(benzenesulfonyl)-5-phenylindole-2-carboxylate;hydrochloride has a molecular weight of 511.04 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-4-yl) 1-(benzenesulfonyl)-5-phenylindole-2-carboxylate;hydrochloride is sourced from PubChem (CID 44533213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).