5-(methanesulfonamido)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide

C29H30F3N5O3S — CID 127050509

IUPAC5-(methanesulfonamido)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)c3cc4cc(NS(C)(=O)=O)ccc4n3Cc3ccc(C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C29H30F3N5O3S/c1-35-13-15-36(16-14-35)25-10-7-23(8-11-25)33-28(38)27-18-21-17-24(34-41(2,39)40)9-12-26(21)37(27)19-20-3-5-22(6-4-20)29(30,31)32/h3-12,17-18,34H,13-16,19H2,1-2H3,(H,33,38)
InChIKeyDWRVVUYAGWTUNE-UHFFFAOYSA-N
MW585.65 g/mol
LogP5.08
Rot. Bonds7

About 5-(methanesulfonamido)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide

5-(methanesulfonamido)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide (PubChem CID 127050509) has the molecular formula C29H30F3N5O3S and a molecular weight of 585.65 g/mol. Its IUPAC name is 5-(methanesulfonamido)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide.

Molecular Properties

Compound Name5-(methanesulfonamido)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide
PubChem CID127050509
Molecular FormulaC29H30F3N5O3S
Molecular Weight585.65 g/mol
Exact Mass585.20
IUPAC Name5-(methanesulfonamido)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)c3cc4cc(NS(C)(=O)=O)ccc4n3Cc3ccc(C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C29H30F3N5O3S/c1-35-13-15-36(16-14-35)25-10-7-23(8-11-25)33-28(38)27-18-21-17-24(34-41(2,39)40)9-12-26(21)37(27)19-20-3-5-22(6-4-20)29(30,31)32/h3-12,17-18,34H,13-16,19H2,1-2H3,(H,33,38)
InChIKeyDWRVVUYAGWTUNE-UHFFFAOYSA-N
XLogP5.08
TPSA86.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.65
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(methanesulfonamido)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide?
The IUPAC name of 5-(methanesulfonamido)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide (CID 127050509) is 5-(methanesulfonamido)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide.
What is the SMILES notation for 5-(methanesulfonamido)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide?
The canonical SMILES for 5-(methanesulfonamido)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide is CN1CCN(c2ccc(NC(=O)c3cc4cc(NS(C)(=O)=O)ccc4n3Cc3ccc(C(F)(F)F)cc3)cc2)CC1.
What is the InChIKey of 5-(methanesulfonamido)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide?
The InChIKey is DWRVVUYAGWTUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N5O3S/c1-35-13-15-36(16-14-35)25-10-7-23(8-11-25)33-28(38)27-18-21-17-24(34-41(2,39)40)9-12-26(21)37(27)19-20-3-5-22(6-4-20)29(30,31)32/h3-12,17-18,34H,13-16,19H2,1-2H3,(H,33,38).
What are the key properties of 5-(methanesulfonamido)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide?
5-(methanesulfonamido)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide has a molecular weight of 585.65 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methanesulfonamido)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide is sourced from PubChem (CID 127050509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).