N-(1-benzylpiperidin-4-yl)-6-chloro-4-(2,4-dichlorophenyl)sulfanyl-1H-indole-2-carboxamide

C27H24Cl3N3OS — CID 147005867

IUPACN-(1-benzylpiperidin-4-yl)-6-chloro-4-(2,4-dichlorophenyl)sulfanyl-1H-indole-2-carboxamide
SMILESO=C(NC1CCN(Cc2ccccc2)CC1)c1cc2c(Sc3ccc(Cl)cc3Cl)cc(Cl)cc2[nH]1
InChIInChI=1S/C27H24Cl3N3OS/c28-18-6-7-25(22(30)12-18)35-26-14-19(29)13-23-21(26)15-24(32-23)27(34)31-20-8-10-33(11-9-20)16-17-4-2-1-3-5-17/h1-7,12-15,20,32H,8-11,16H2,(H,31,34)
InChIKeyASXZYQBFGLNRCD-UHFFFAOYSA-N
MW544.94 g/mol
LogP7.67
Rot. Bonds6

About N-(1-benzylpiperidin-4-yl)-6-chloro-4-(2,4-dichlorophenyl)sulfanyl-1H-indole-2-carboxamide

N-(1-benzylpiperidin-4-yl)-6-chloro-4-(2,4-dichlorophenyl)sulfanyl-1H-indole-2-carboxamide (PubChem CID 147005867) has the molecular formula C27H24Cl3N3OS and a molecular weight of 544.94 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-6-chloro-4-(2,4-dichlorophenyl)sulfanyl-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-6-chloro-4-(2,4-dichlorophenyl)sulfanyl-1H-indole-2-carboxamide
PubChem CID147005867
Molecular FormulaC27H24Cl3N3OS
Molecular Weight544.94 g/mol
Exact Mass543.07
IUPAC NameN-(1-benzylpiperidin-4-yl)-6-chloro-4-(2,4-dichlorophenyl)sulfanyl-1H-indole-2-carboxamide
SMILESO=C(NC1CCN(Cc2ccccc2)CC1)c1cc2c(Sc3ccc(Cl)cc3Cl)cc(Cl)cc2[nH]1
InChIInChI=1S/C27H24Cl3N3OS/c28-18-6-7-25(22(30)12-18)35-26-14-19(29)13-23-21(26)15-24(32-23)27(34)31-20-8-10-33(11-9-20)16-17-4-2-1-3-5-17/h1-7,12-15,20,32H,8-11,16H2,(H,31,34)
InChIKeyASXZYQBFGLNRCD-UHFFFAOYSA-N
XLogP7.67
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.94
LogP ≤ 57.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-6-chloro-4-(2,4-dichlorophenyl)sulfanyl-1H-indole-2-carboxamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-6-chloro-4-(2,4-dichlorophenyl)sulfanyl-1H-indole-2-carboxamide (CID 147005867) is N-(1-benzylpiperidin-4-yl)-6-chloro-4-(2,4-dichlorophenyl)sulfanyl-1H-indole-2-carboxamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-6-chloro-4-(2,4-dichlorophenyl)sulfanyl-1H-indole-2-carboxamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-6-chloro-4-(2,4-dichlorophenyl)sulfanyl-1H-indole-2-carboxamide is O=C(NC1CCN(Cc2ccccc2)CC1)c1cc2c(Sc3ccc(Cl)cc3Cl)cc(Cl)cc2[nH]1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-6-chloro-4-(2,4-dichlorophenyl)sulfanyl-1H-indole-2-carboxamide?
The InChIKey is ASXZYQBFGLNRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl3N3OS/c28-18-6-7-25(22(30)12-18)35-26-14-19(29)13-23-21(26)15-24(32-23)27(34)31-20-8-10-33(11-9-20)16-17-4-2-1-3-5-17/h1-7,12-15,20,32H,8-11,16H2,(H,31,34).
What are the key properties of N-(1-benzylpiperidin-4-yl)-6-chloro-4-(2,4-dichlorophenyl)sulfanyl-1H-indole-2-carboxamide?
N-(1-benzylpiperidin-4-yl)-6-chloro-4-(2,4-dichlorophenyl)sulfanyl-1H-indole-2-carboxamide has a molecular weight of 544.94 g/mol, XLogP of 7.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-6-chloro-4-(2,4-dichlorophenyl)sulfanyl-1H-indole-2-carboxamide is sourced from PubChem (CID 147005867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).