6-bromo-2-[(2,4-dimethylphenyl)sulfanylmethyl]-5-hydroxy-1-(naphthalen-1-ylmethyl)-N-(1-propan-2-ylpiperidin-4-yl)indole-3-carboxamide;hydrochloride

C37H41BrClN3O2S — CID 177344376

IUPAC6-bromo-2-[(2,4-dimethylphenyl)sulfanylmethyl]-5-hydroxy-1-(naphthalen-1-ylmethyl)-N-(1-propan-2-ylpiperidin-4-yl)indole-3-carboxamide;hydrochloride
SMILESCc1ccc(SCc2c(C(=O)NC3CCN(C(C)C)CC3)c3cc(O)c(Br)cc3n2Cc2cccc3ccccc23)c(C)c1.Cl
InChIInChI=1S/C37H40BrN3O2S.ClH/c1-23(2)40-16-14-28(15-17-40)39-37(43)36-30-19-34(42)31(38)20-32(30)41(21-27-10-7-9-26-8-5-6-11-29(26)27)33(36)22-44-35-13-12-24(3)18-25(35)4;/h5-13,18-20,23,28,42H,14-17,21-22H2,1-4H3,(H,39,43);1H
InChIKeyZRSXLHPINYRTJK-UHFFFAOYSA-N
MW707.18 g/mol
LogP9.24
Rot. Bonds8

About 6-bromo-2-[(2,4-dimethylphenyl)sulfanylmethyl]-5-hydroxy-1-(naphthalen-1-ylmethyl)-N-(1-propan-2-ylpiperidin-4-yl)indole-3-carboxamide;hydrochloride

6-bromo-2-[(2,4-dimethylphenyl)sulfanylmethyl]-5-hydroxy-1-(naphthalen-1-ylmethyl)-N-(1-propan-2-ylpiperidin-4-yl)indole-3-carboxamide;hydrochloride (PubChem CID 177344376) has the molecular formula C37H41BrClN3O2S and a molecular weight of 707.18 g/mol. Its IUPAC name is 6-bromo-2-[(2,4-dimethylphenyl)sulfanylmethyl]-5-hydroxy-1-(naphthalen-1-ylmethyl)-N-(1-propan-2-ylpiperidin-4-yl)indole-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name6-bromo-2-[(2,4-dimethylphenyl)sulfanylmethyl]-5-hydroxy-1-(naphthalen-1-ylmethyl)-N-(1-propan-2-ylpiperidin-4-yl)indole-3-carboxamide;hydrochloride
PubChem CID177344376
Molecular FormulaC37H41BrClN3O2S
Molecular Weight707.18 g/mol
Exact Mass705.18
IUPAC Name6-bromo-2-[(2,4-dimethylphenyl)sulfanylmethyl]-5-hydroxy-1-(naphthalen-1-ylmethyl)-N-(1-propan-2-ylpiperidin-4-yl)indole-3-carboxamide;hydrochloride
SMILESCc1ccc(SCc2c(C(=O)NC3CCN(C(C)C)CC3)c3cc(O)c(Br)cc3n2Cc2cccc3ccccc23)c(C)c1.Cl
InChIInChI=1S/C37H40BrN3O2S.ClH/c1-23(2)40-16-14-28(15-17-40)39-37(43)36-30-19-34(42)31(38)20-32(30)41(21-27-10-7-9-26-8-5-6-11-29(26)27)33(36)22-44-35-13-12-24(3)18-25(35)4;/h5-13,18-20,23,28,42H,14-17,21-22H2,1-4H3,(H,39,43);1H
InChIKeyZRSXLHPINYRTJK-UHFFFAOYSA-N
XLogP9.24
TPSA57.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.18
LogP ≤ 59.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[(2,4-dimethylphenyl)sulfanylmethyl]-5-hydroxy-1-(naphthalen-1-ylmethyl)-N-(1-propan-2-ylpiperidin-4-yl)indole-3-carboxamide;hydrochloride?
The IUPAC name of 6-bromo-2-[(2,4-dimethylphenyl)sulfanylmethyl]-5-hydroxy-1-(naphthalen-1-ylmethyl)-N-(1-propan-2-ylpiperidin-4-yl)indole-3-carboxamide;hydrochloride (CID 177344376) is 6-bromo-2-[(2,4-dimethylphenyl)sulfanylmethyl]-5-hydroxy-1-(naphthalen-1-ylmethyl)-N-(1-propan-2-ylpiperidin-4-yl)indole-3-carboxamide;hydrochloride.
What is the SMILES notation for 6-bromo-2-[(2,4-dimethylphenyl)sulfanylmethyl]-5-hydroxy-1-(naphthalen-1-ylmethyl)-N-(1-propan-2-ylpiperidin-4-yl)indole-3-carboxamide;hydrochloride?
The canonical SMILES for 6-bromo-2-[(2,4-dimethylphenyl)sulfanylmethyl]-5-hydroxy-1-(naphthalen-1-ylmethyl)-N-(1-propan-2-ylpiperidin-4-yl)indole-3-carboxamide;hydrochloride is Cc1ccc(SCc2c(C(=O)NC3CCN(C(C)C)CC3)c3cc(O)c(Br)cc3n2Cc2cccc3ccccc23)c(C)c1.Cl.
What is the InChIKey of 6-bromo-2-[(2,4-dimethylphenyl)sulfanylmethyl]-5-hydroxy-1-(naphthalen-1-ylmethyl)-N-(1-propan-2-ylpiperidin-4-yl)indole-3-carboxamide;hydrochloride?
The InChIKey is ZRSXLHPINYRTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40BrN3O2S.ClH/c1-23(2)40-16-14-28(15-17-40)39-37(43)36-30-19-34(42)31(38)20-32(30)41(21-27-10-7-9-26-8-5-6-11-29(26)27)33(36)22-44-35-13-12-24(3)18-25(35)4;/h5-13,18-20,23,28,42H,14-17,21-22H2,1-4H3,(H,39,43);1H.
What are the key properties of 6-bromo-2-[(2,4-dimethylphenyl)sulfanylmethyl]-5-hydroxy-1-(naphthalen-1-ylmethyl)-N-(1-propan-2-ylpiperidin-4-yl)indole-3-carboxamide;hydrochloride?
6-bromo-2-[(2,4-dimethylphenyl)sulfanylmethyl]-5-hydroxy-1-(naphthalen-1-ylmethyl)-N-(1-propan-2-ylpiperidin-4-yl)indole-3-carboxamide;hydrochloride has a molecular weight of 707.18 g/mol, XLogP of 9.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[(2,4-dimethylphenyl)sulfanylmethyl]-5-hydroxy-1-(naphthalen-1-ylmethyl)-N-(1-propan-2-ylpiperidin-4-yl)indole-3-carboxamide;hydrochloride is sourced from PubChem (CID 177344376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).