N-[4-[[4-(4-chloro-6-ethynyl-5-propoxyindol-1-yl)phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide

C25H23ClN4O4S — CID 167632475

IUPACN-[4-[[4-(4-chloro-6-ethynyl-5-propoxyindol-1-yl)phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
SMILESC#Cc1cc2c(ccn2-c2ccc(OCc3ccnc(NS(C)(=O)=O)n3)cc2)c(Cl)c1OCCC
InChIInChI=1S/C25H23ClN4O4S/c1-4-14-33-24-17(5-2)15-22-21(23(24)26)11-13-30(22)19-6-8-20(9-7-19)34-16-18-10-12-27-25(28-18)29-35(3,31)32/h2,6-13,15H,4,14,16H2,1,3H3,(H,27,28,29)
InChIKeyGPVOXWJMTWKLJM-UHFFFAOYSA-N
MW511.00 g/mol
LogP4.79
Rot. Bonds9

About N-[4-[[4-(4-chloro-6-ethynyl-5-propoxyindol-1-yl)phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide

N-[4-[[4-(4-chloro-6-ethynyl-5-propoxyindol-1-yl)phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide (PubChem CID 167632475) has the molecular formula C25H23ClN4O4S and a molecular weight of 511.00 g/mol. Its IUPAC name is N-[4-[[4-(4-chloro-6-ethynyl-5-propoxyindol-1-yl)phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[[4-(4-chloro-6-ethynyl-5-propoxyindol-1-yl)phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
PubChem CID167632475
Molecular FormulaC25H23ClN4O4S
Molecular Weight511.00 g/mol
Exact Mass510.11
IUPAC NameN-[4-[[4-(4-chloro-6-ethynyl-5-propoxyindol-1-yl)phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
SMILESC#Cc1cc2c(ccn2-c2ccc(OCc3ccnc(NS(C)(=O)=O)n3)cc2)c(Cl)c1OCCC
InChIInChI=1S/C25H23ClN4O4S/c1-4-14-33-24-17(5-2)15-22-21(23(24)26)11-13-30(22)19-6-8-20(9-7-19)34-16-18-10-12-27-25(28-18)29-35(3,31)32/h2,6-13,15H,4,14,16H2,1,3H3,(H,27,28,29)
InChIKeyGPVOXWJMTWKLJM-UHFFFAOYSA-N
XLogP4.79
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.00
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(4-chloro-6-ethynyl-5-propoxyindol-1-yl)phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
The IUPAC name of N-[4-[[4-(4-chloro-6-ethynyl-5-propoxyindol-1-yl)phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide (CID 167632475) is N-[4-[[4-(4-chloro-6-ethynyl-5-propoxyindol-1-yl)phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide.
What is the SMILES notation for N-[4-[[4-(4-chloro-6-ethynyl-5-propoxyindol-1-yl)phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
The canonical SMILES for N-[4-[[4-(4-chloro-6-ethynyl-5-propoxyindol-1-yl)phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide is C#Cc1cc2c(ccn2-c2ccc(OCc3ccnc(NS(C)(=O)=O)n3)cc2)c(Cl)c1OCCC.
What is the InChIKey of N-[4-[[4-(4-chloro-6-ethynyl-5-propoxyindol-1-yl)phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
The InChIKey is GPVOXWJMTWKLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O4S/c1-4-14-33-24-17(5-2)15-22-21(23(24)26)11-13-30(22)19-6-8-20(9-7-19)34-16-18-10-12-27-25(28-18)29-35(3,31)32/h2,6-13,15H,4,14,16H2,1,3H3,(H,27,28,29).
What are the key properties of N-[4-[[4-(4-chloro-6-ethynyl-5-propoxyindol-1-yl)phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
N-[4-[[4-(4-chloro-6-ethynyl-5-propoxyindol-1-yl)phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide has a molecular weight of 511.00 g/mol, XLogP of 4.79, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(4-chloro-6-ethynyl-5-propoxyindol-1-yl)phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide is sourced from PubChem (CID 167632475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).