N-[[4-(cyclopropylsulfonylmethyl)-2-(trifluoromethyl)phenyl]methyl]-1-[2-(dimethylamino)ethyl]indole-5-carboxamide

C25H28F3N3O3S — CID 166627267

IUPACN-[[4-(cyclopropylsulfonylmethyl)-2-(trifluoromethyl)phenyl]methyl]-1-[2-(dimethylamino)ethyl]indole-5-carboxamide
SMILESCN(C)CCn1ccc2cc(C(=O)NCc3ccc(CS(=O)(=O)C4CC4)cc3C(F)(F)F)ccc21
InChIInChI=1S/C25H28F3N3O3S/c1-30(2)11-12-31-10-9-18-14-19(5-8-23(18)31)24(32)29-15-20-4-3-17(13-22(20)25(26,27)28)16-35(33,34)21-6-7-21/h3-5,8-10,13-14,21H,6-7,11-12,15-16H2,1-2H3,(H,29,32)
InChIKeyJJCRJHWXPJEYGR-UHFFFAOYSA-N
MW507.58 g/mol
LogP4.23
Rot. Bonds9

About N-[[4-(cyclopropylsulfonylmethyl)-2-(trifluoromethyl)phenyl]methyl]-1-[2-(dimethylamino)ethyl]indole-5-carboxamide

N-[[4-(cyclopropylsulfonylmethyl)-2-(trifluoromethyl)phenyl]methyl]-1-[2-(dimethylamino)ethyl]indole-5-carboxamide (PubChem CID 166627267) has the molecular formula C25H28F3N3O3S and a molecular weight of 507.58 g/mol. Its IUPAC name is N-[[4-(cyclopropylsulfonylmethyl)-2-(trifluoromethyl)phenyl]methyl]-1-[2-(dimethylamino)ethyl]indole-5-carboxamide.

Molecular Properties

Compound NameN-[[4-(cyclopropylsulfonylmethyl)-2-(trifluoromethyl)phenyl]methyl]-1-[2-(dimethylamino)ethyl]indole-5-carboxamide
PubChem CID166627267
Molecular FormulaC25H28F3N3O3S
Molecular Weight507.58 g/mol
Exact Mass507.18
IUPAC NameN-[[4-(cyclopropylsulfonylmethyl)-2-(trifluoromethyl)phenyl]methyl]-1-[2-(dimethylamino)ethyl]indole-5-carboxamide
SMILESCN(C)CCn1ccc2cc(C(=O)NCc3ccc(CS(=O)(=O)C4CC4)cc3C(F)(F)F)ccc21
InChIInChI=1S/C25H28F3N3O3S/c1-30(2)11-12-31-10-9-18-14-19(5-8-23(18)31)24(32)29-15-20-4-3-17(13-22(20)25(26,27)28)16-35(33,34)21-6-7-21/h3-5,8-10,13-14,21H,6-7,11-12,15-16H2,1-2H3,(H,29,32)
InChIKeyJJCRJHWXPJEYGR-UHFFFAOYSA-N
XLogP4.23
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.58
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(cyclopropylsulfonylmethyl)-2-(trifluoromethyl)phenyl]methyl]-1-[2-(dimethylamino)ethyl]indole-5-carboxamide?
The IUPAC name of N-[[4-(cyclopropylsulfonylmethyl)-2-(trifluoromethyl)phenyl]methyl]-1-[2-(dimethylamino)ethyl]indole-5-carboxamide (CID 166627267) is N-[[4-(cyclopropylsulfonylmethyl)-2-(trifluoromethyl)phenyl]methyl]-1-[2-(dimethylamino)ethyl]indole-5-carboxamide.
What is the SMILES notation for N-[[4-(cyclopropylsulfonylmethyl)-2-(trifluoromethyl)phenyl]methyl]-1-[2-(dimethylamino)ethyl]indole-5-carboxamide?
The canonical SMILES for N-[[4-(cyclopropylsulfonylmethyl)-2-(trifluoromethyl)phenyl]methyl]-1-[2-(dimethylamino)ethyl]indole-5-carboxamide is CN(C)CCn1ccc2cc(C(=O)NCc3ccc(CS(=O)(=O)C4CC4)cc3C(F)(F)F)ccc21.
What is the InChIKey of N-[[4-(cyclopropylsulfonylmethyl)-2-(trifluoromethyl)phenyl]methyl]-1-[2-(dimethylamino)ethyl]indole-5-carboxamide?
The InChIKey is JJCRJHWXPJEYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N3O3S/c1-30(2)11-12-31-10-9-18-14-19(5-8-23(18)31)24(32)29-15-20-4-3-17(13-22(20)25(26,27)28)16-35(33,34)21-6-7-21/h3-5,8-10,13-14,21H,6-7,11-12,15-16H2,1-2H3,(H,29,32).
What are the key properties of N-[[4-(cyclopropylsulfonylmethyl)-2-(trifluoromethyl)phenyl]methyl]-1-[2-(dimethylamino)ethyl]indole-5-carboxamide?
N-[[4-(cyclopropylsulfonylmethyl)-2-(trifluoromethyl)phenyl]methyl]-1-[2-(dimethylamino)ethyl]indole-5-carboxamide has a molecular weight of 507.58 g/mol, XLogP of 4.23, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(cyclopropylsulfonylmethyl)-2-(trifluoromethyl)phenyl]methyl]-1-[2-(dimethylamino)ethyl]indole-5-carboxamide is sourced from PubChem (CID 166627267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).