4,5-dichloro-N-[3-[4-(hydroxymethyl)phenyl]oxetan-3-yl]-1-methylindole-2-carboxamide

C20H18Cl2N2O3 — CID 155516063

IUPAC4,5-dichloro-N-[3-[4-(hydroxymethyl)phenyl]oxetan-3-yl]-1-methylindole-2-carboxamide
SMILESCn1c(C(=O)NC2(c3ccc(CO)cc3)COC2)cc2c(Cl)c(Cl)ccc21
InChIInChI=1S/C20H18Cl2N2O3/c1-24-16-7-6-15(21)18(22)14(16)8-17(24)19(26)23-20(10-27-11-20)13-4-2-12(9-25)3-5-13/h2-8,25H,9-11H2,1H3,(H,23,26)
InChIKeySOTJPDGLCOSZOR-UHFFFAOYSA-N
MW405.28 g/mol
LogP3.63
Rot. Bonds4

About 4,5-dichloro-N-[3-[4-(hydroxymethyl)phenyl]oxetan-3-yl]-1-methylindole-2-carboxamide

4,5-dichloro-N-[3-[4-(hydroxymethyl)phenyl]oxetan-3-yl]-1-methylindole-2-carboxamide (PubChem CID 155516063) has the molecular formula C20H18Cl2N2O3 and a molecular weight of 405.28 g/mol. Its IUPAC name is 4,5-dichloro-N-[3-[4-(hydroxymethyl)phenyl]oxetan-3-yl]-1-methylindole-2-carboxamide.

Molecular Properties

Compound Name4,5-dichloro-N-[3-[4-(hydroxymethyl)phenyl]oxetan-3-yl]-1-methylindole-2-carboxamide
PubChem CID155516063
Molecular FormulaC20H18Cl2N2O3
Molecular Weight405.28 g/mol
Exact Mass404.07
IUPAC Name4,5-dichloro-N-[3-[4-(hydroxymethyl)phenyl]oxetan-3-yl]-1-methylindole-2-carboxamide
SMILESCn1c(C(=O)NC2(c3ccc(CO)cc3)COC2)cc2c(Cl)c(Cl)ccc21
InChIInChI=1S/C20H18Cl2N2O3/c1-24-16-7-6-15(21)18(22)14(16)8-17(24)19(26)23-20(10-27-11-20)13-4-2-12(9-25)3-5-13/h2-8,25H,9-11H2,1H3,(H,23,26)
InChIKeySOTJPDGLCOSZOR-UHFFFAOYSA-N
XLogP3.63
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.28
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-N-[3-[4-(hydroxymethyl)phenyl]oxetan-3-yl]-1-methylindole-2-carboxamide?
The IUPAC name of 4,5-dichloro-N-[3-[4-(hydroxymethyl)phenyl]oxetan-3-yl]-1-methylindole-2-carboxamide (CID 155516063) is 4,5-dichloro-N-[3-[4-(hydroxymethyl)phenyl]oxetan-3-yl]-1-methylindole-2-carboxamide.
What is the SMILES notation for 4,5-dichloro-N-[3-[4-(hydroxymethyl)phenyl]oxetan-3-yl]-1-methylindole-2-carboxamide?
The canonical SMILES for 4,5-dichloro-N-[3-[4-(hydroxymethyl)phenyl]oxetan-3-yl]-1-methylindole-2-carboxamide is Cn1c(C(=O)NC2(c3ccc(CO)cc3)COC2)cc2c(Cl)c(Cl)ccc21.
What is the InChIKey of 4,5-dichloro-N-[3-[4-(hydroxymethyl)phenyl]oxetan-3-yl]-1-methylindole-2-carboxamide?
The InChIKey is SOTJPDGLCOSZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N2O3/c1-24-16-7-6-15(21)18(22)14(16)8-17(24)19(26)23-20(10-27-11-20)13-4-2-12(9-25)3-5-13/h2-8,25H,9-11H2,1H3,(H,23,26).
What are the key properties of 4,5-dichloro-N-[3-[4-(hydroxymethyl)phenyl]oxetan-3-yl]-1-methylindole-2-carboxamide?
4,5-dichloro-N-[3-[4-(hydroxymethyl)phenyl]oxetan-3-yl]-1-methylindole-2-carboxamide has a molecular weight of 405.28 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-N-[3-[4-(hydroxymethyl)phenyl]oxetan-3-yl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 155516063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).