(4-chloro-2-fluorophenyl)-[3-[2-(4-fluoroanilino)-2-hydroxyethyl]-5-methoxy-2-methylindol-1-yl]methanone

C25H21ClF2N2O3 — CID 142982522

IUPAC(4-chloro-2-fluorophenyl)-[3-[2-(4-fluoroanilino)-2-hydroxyethyl]-5-methoxy-2-methylindol-1-yl]methanone
SMILESCOc1ccc2c(c1)c(CC(O)Nc1ccc(F)cc1)c(C)n2C(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C25H21ClF2N2O3/c1-14-20(13-24(31)29-17-6-4-16(27)5-7-17)21-12-18(33-2)8-10-23(21)30(14)25(32)19-9-3-15(26)11-22(19)28/h3-12,24,29,31H,13H2,1-2H3
InChIKeyLYJGHWCFPJUERN-UHFFFAOYSA-N
MW470.90 g/mol
LogP5.55
Rot. Bonds6

About (4-chloro-2-fluorophenyl)-[3-[2-(4-fluoroanilino)-2-hydroxyethyl]-5-methoxy-2-methylindol-1-yl]methanone

(4-chloro-2-fluorophenyl)-[3-[2-(4-fluoroanilino)-2-hydroxyethyl]-5-methoxy-2-methylindol-1-yl]methanone (PubChem CID 142982522) has the molecular formula C25H21ClF2N2O3 and a molecular weight of 470.90 g/mol. Its IUPAC name is (4-chloro-2-fluorophenyl)-[3-[2-(4-fluoroanilino)-2-hydroxyethyl]-5-methoxy-2-methylindol-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-2-fluorophenyl)-[3-[2-(4-fluoroanilino)-2-hydroxyethyl]-5-methoxy-2-methylindol-1-yl]methanone
PubChem CID142982522
Molecular FormulaC25H21ClF2N2O3
Molecular Weight470.90 g/mol
Exact Mass470.12
IUPAC Name(4-chloro-2-fluorophenyl)-[3-[2-(4-fluoroanilino)-2-hydroxyethyl]-5-methoxy-2-methylindol-1-yl]methanone
SMILESCOc1ccc2c(c1)c(CC(O)Nc1ccc(F)cc1)c(C)n2C(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C25H21ClF2N2O3/c1-14-20(13-24(31)29-17-6-4-16(27)5-7-17)21-12-18(33-2)8-10-23(21)30(14)25(32)19-9-3-15(26)11-22(19)28/h3-12,24,29,31H,13H2,1-2H3
InChIKeyLYJGHWCFPJUERN-UHFFFAOYSA-N
XLogP5.55
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.90
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-fluorophenyl)-[3-[2-(4-fluoroanilino)-2-hydroxyethyl]-5-methoxy-2-methylindol-1-yl]methanone?
The IUPAC name of (4-chloro-2-fluorophenyl)-[3-[2-(4-fluoroanilino)-2-hydroxyethyl]-5-methoxy-2-methylindol-1-yl]methanone (CID 142982522) is (4-chloro-2-fluorophenyl)-[3-[2-(4-fluoroanilino)-2-hydroxyethyl]-5-methoxy-2-methylindol-1-yl]methanone.
What is the SMILES notation for (4-chloro-2-fluorophenyl)-[3-[2-(4-fluoroanilino)-2-hydroxyethyl]-5-methoxy-2-methylindol-1-yl]methanone?
The canonical SMILES for (4-chloro-2-fluorophenyl)-[3-[2-(4-fluoroanilino)-2-hydroxyethyl]-5-methoxy-2-methylindol-1-yl]methanone is COc1ccc2c(c1)c(CC(O)Nc1ccc(F)cc1)c(C)n2C(=O)c1ccc(Cl)cc1F.
What is the InChIKey of (4-chloro-2-fluorophenyl)-[3-[2-(4-fluoroanilino)-2-hydroxyethyl]-5-methoxy-2-methylindol-1-yl]methanone?
The InChIKey is LYJGHWCFPJUERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF2N2O3/c1-14-20(13-24(31)29-17-6-4-16(27)5-7-17)21-12-18(33-2)8-10-23(21)30(14)25(32)19-9-3-15(26)11-22(19)28/h3-12,24,29,31H,13H2,1-2H3.
What are the key properties of (4-chloro-2-fluorophenyl)-[3-[2-(4-fluoroanilino)-2-hydroxyethyl]-5-methoxy-2-methylindol-1-yl]methanone?
(4-chloro-2-fluorophenyl)-[3-[2-(4-fluoroanilino)-2-hydroxyethyl]-5-methoxy-2-methylindol-1-yl]methanone has a molecular weight of 470.90 g/mol, XLogP of 5.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-fluorophenyl)-[3-[2-(4-fluoroanilino)-2-hydroxyethyl]-5-methoxy-2-methylindol-1-yl]methanone is sourced from PubChem (CID 142982522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).