N-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropyl]methanesulfonamide

C20H22FN5O4S — CID 11604763

IUPACN-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropyl]methanesulfonamide
SMILESCc1cc2c(F)c(Oc3ncnn4cc(OCCCNS(C)(=O)=O)c(C)c34)ccc2[nH]1
InChIInChI=1S/C20H22FN5O4S/c1-12-9-14-15(25-12)5-6-16(18(14)21)30-20-19-13(2)17(10-26(19)23-11-22-20)29-8-4-7-24-31(3,27)28/h5-6,9-11,24-25H,4,7-8H2,1-3H3
InChIKeySJTJWXRSXLQPEW-UHFFFAOYSA-N
MW447.49 g/mol
LogP3.08
Rot. Bonds8

About N-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropyl]methanesulfonamide

N-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropyl]methanesulfonamide (PubChem CID 11604763) has the molecular formula C20H22FN5O4S and a molecular weight of 447.49 g/mol. Its IUPAC name is N-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropyl]methanesulfonamide
PubChem CID11604763
Molecular FormulaC20H22FN5O4S
Molecular Weight447.49 g/mol
Exact Mass447.14
IUPAC NameN-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropyl]methanesulfonamide
SMILESCc1cc2c(F)c(Oc3ncnn4cc(OCCCNS(C)(=O)=O)c(C)c34)ccc2[nH]1
InChIInChI=1S/C20H22FN5O4S/c1-12-9-14-15(25-12)5-6-16(18(14)21)30-20-19-13(2)17(10-26(19)23-11-22-20)29-8-4-7-24-31(3,27)28/h5-6,9-11,24-25H,4,7-8H2,1-3H3
InChIKeySJTJWXRSXLQPEW-UHFFFAOYSA-N
XLogP3.08
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropyl]methanesulfonamide?
The IUPAC name of N-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropyl]methanesulfonamide (CID 11604763) is N-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropyl]methanesulfonamide.
What is the SMILES notation for N-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropyl]methanesulfonamide?
The canonical SMILES for N-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropyl]methanesulfonamide is Cc1cc2c(F)c(Oc3ncnn4cc(OCCCNS(C)(=O)=O)c(C)c34)ccc2[nH]1.
What is the InChIKey of N-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropyl]methanesulfonamide?
The InChIKey is SJTJWXRSXLQPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O4S/c1-12-9-14-15(25-12)5-6-16(18(14)21)30-20-19-13(2)17(10-26(19)23-11-22-20)29-8-4-7-24-31(3,27)28/h5-6,9-11,24-25H,4,7-8H2,1-3H3.
What are the key properties of N-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropyl]methanesulfonamide?
N-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropyl]methanesulfonamide has a molecular weight of 447.49 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropyl]methanesulfonamide is sourced from PubChem (CID 11604763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).