1-[2-[6-fluoro-2-methyl-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]ethyl]-3-methylurea

C19H24FN5O3 — CID 122697972

IUPAC1-[2-[6-fluoro-2-methyl-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]ethyl]-3-methylurea
SMILESCNC(=O)NCCc1c(C)[nH]c2cc(F)c(OCCOc3ccn(C)n3)cc12
InChIInChI=1S/C19H24FN5O3/c1-12-13(4-6-22-19(26)21-2)14-10-17(15(20)11-16(14)23-12)27-8-9-28-18-5-7-25(3)24-18/h5,7,10-11,23H,4,6,8-9H2,1-3H3,(H2,21,22,26)
InChIKeyXQERPRKCGMWHCR-UHFFFAOYSA-N
MW389.43 g/mol
LogP2.28
Rot. Bonds8

About 1-[2-[6-fluoro-2-methyl-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]ethyl]-3-methylurea

1-[2-[6-fluoro-2-methyl-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]ethyl]-3-methylurea (PubChem CID 122697972) has the molecular formula C19H24FN5O3 and a molecular weight of 389.43 g/mol. Its IUPAC name is 1-[2-[6-fluoro-2-methyl-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]ethyl]-3-methylurea.

Molecular Properties

Compound Name1-[2-[6-fluoro-2-methyl-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]ethyl]-3-methylurea
PubChem CID122697972
Molecular FormulaC19H24FN5O3
Molecular Weight389.43 g/mol
Exact Mass389.19
IUPAC Name1-[2-[6-fluoro-2-methyl-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]ethyl]-3-methylurea
SMILESCNC(=O)NCCc1c(C)[nH]c2cc(F)c(OCCOc3ccn(C)n3)cc12
InChIInChI=1S/C19H24FN5O3/c1-12-13(4-6-22-19(26)21-2)14-10-17(15(20)11-16(14)23-12)27-8-9-28-18-5-7-25(3)24-18/h5,7,10-11,23H,4,6,8-9H2,1-3H3,(H2,21,22,26)
InChIKeyXQERPRKCGMWHCR-UHFFFAOYSA-N
XLogP2.28
TPSA93.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-fluoro-2-methyl-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]ethyl]-3-methylurea?
The IUPAC name of 1-[2-[6-fluoro-2-methyl-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]ethyl]-3-methylurea (CID 122697972) is 1-[2-[6-fluoro-2-methyl-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]ethyl]-3-methylurea.
What is the SMILES notation for 1-[2-[6-fluoro-2-methyl-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]ethyl]-3-methylurea?
The canonical SMILES for 1-[2-[6-fluoro-2-methyl-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]ethyl]-3-methylurea is CNC(=O)NCCc1c(C)[nH]c2cc(F)c(OCCOc3ccn(C)n3)cc12.
What is the InChIKey of 1-[2-[6-fluoro-2-methyl-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]ethyl]-3-methylurea?
The InChIKey is XQERPRKCGMWHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN5O3/c1-12-13(4-6-22-19(26)21-2)14-10-17(15(20)11-16(14)23-12)27-8-9-28-18-5-7-25(3)24-18/h5,7,10-11,23H,4,6,8-9H2,1-3H3,(H2,21,22,26).
What are the key properties of 1-[2-[6-fluoro-2-methyl-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]ethyl]-3-methylurea?
1-[2-[6-fluoro-2-methyl-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]ethyl]-3-methylurea has a molecular weight of 389.43 g/mol, XLogP of 2.28, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6-fluoro-2-methyl-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]ethyl]-3-methylurea is sourced from PubChem (CID 122697972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).