4,5-dichloro-N-[(1S)-1-(4-ethyl-2-fluorophenyl)-2-hydroxyethyl]-1-methylindole-2-carboxamide

C20H19Cl2FN2O2 — CID 145367664

IUPAC4,5-dichloro-N-[(1S)-1-(4-ethyl-2-fluorophenyl)-2-hydroxyethyl]-1-methylindole-2-carboxamide
SMILESCCc1ccc([C@@H](CO)NC(=O)c2cc3c(Cl)c(Cl)ccc3n2C)c(F)c1
InChIInChI=1S/C20H19Cl2FN2O2/c1-3-11-4-5-12(15(23)8-11)16(10-26)24-20(27)18-9-13-17(25(18)2)7-6-14(21)19(13)22/h4-9,16,26H,3,10H2,1-2H3,(H,24,27)/t16-/m1/s1
InChIKeyLDDHZKSJTYPEBO-MRXNPFEDSA-N
MW409.29 g/mol
LogP4.65
Rot. Bonds5

About 4,5-dichloro-N-[(1S)-1-(4-ethyl-2-fluorophenyl)-2-hydroxyethyl]-1-methylindole-2-carboxamide

4,5-dichloro-N-[(1S)-1-(4-ethyl-2-fluorophenyl)-2-hydroxyethyl]-1-methylindole-2-carboxamide (PubChem CID 145367664) has the molecular formula C20H19Cl2FN2O2 and a molecular weight of 409.29 g/mol. Its IUPAC name is 4,5-dichloro-N-[(1S)-1-(4-ethyl-2-fluorophenyl)-2-hydroxyethyl]-1-methylindole-2-carboxamide.

Molecular Properties

Compound Name4,5-dichloro-N-[(1S)-1-(4-ethyl-2-fluorophenyl)-2-hydroxyethyl]-1-methylindole-2-carboxamide
PubChem CID145367664
Molecular FormulaC20H19Cl2FN2O2
Molecular Weight409.29 g/mol
Exact Mass408.08
IUPAC Name4,5-dichloro-N-[(1S)-1-(4-ethyl-2-fluorophenyl)-2-hydroxyethyl]-1-methylindole-2-carboxamide
SMILESCCc1ccc([C@@H](CO)NC(=O)c2cc3c(Cl)c(Cl)ccc3n2C)c(F)c1
InChIInChI=1S/C20H19Cl2FN2O2/c1-3-11-4-5-12(15(23)8-11)16(10-26)24-20(27)18-9-13-17(25(18)2)7-6-14(21)19(13)22/h4-9,16,26H,3,10H2,1-2H3,(H,24,27)/t16-/m1/s1
InChIKeyLDDHZKSJTYPEBO-MRXNPFEDSA-N
XLogP4.65
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.29
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-N-[(1S)-1-(4-ethyl-2-fluorophenyl)-2-hydroxyethyl]-1-methylindole-2-carboxamide?
The IUPAC name of 4,5-dichloro-N-[(1S)-1-(4-ethyl-2-fluorophenyl)-2-hydroxyethyl]-1-methylindole-2-carboxamide (CID 145367664) is 4,5-dichloro-N-[(1S)-1-(4-ethyl-2-fluorophenyl)-2-hydroxyethyl]-1-methylindole-2-carboxamide.
What is the SMILES notation for 4,5-dichloro-N-[(1S)-1-(4-ethyl-2-fluorophenyl)-2-hydroxyethyl]-1-methylindole-2-carboxamide?
The canonical SMILES for 4,5-dichloro-N-[(1S)-1-(4-ethyl-2-fluorophenyl)-2-hydroxyethyl]-1-methylindole-2-carboxamide is CCc1ccc([C@@H](CO)NC(=O)c2cc3c(Cl)c(Cl)ccc3n2C)c(F)c1.
What is the InChIKey of 4,5-dichloro-N-[(1S)-1-(4-ethyl-2-fluorophenyl)-2-hydroxyethyl]-1-methylindole-2-carboxamide?
The InChIKey is LDDHZKSJTYPEBO-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H19Cl2FN2O2/c1-3-11-4-5-12(15(23)8-11)16(10-26)24-20(27)18-9-13-17(25(18)2)7-6-14(21)19(13)22/h4-9,16,26H,3,10H2,1-2H3,(H,24,27)/t16-/m1/s1.
What are the key properties of 4,5-dichloro-N-[(1S)-1-(4-ethyl-2-fluorophenyl)-2-hydroxyethyl]-1-methylindole-2-carboxamide?
4,5-dichloro-N-[(1S)-1-(4-ethyl-2-fluorophenyl)-2-hydroxyethyl]-1-methylindole-2-carboxamide has a molecular weight of 409.29 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-N-[(1S)-1-(4-ethyl-2-fluorophenyl)-2-hydroxyethyl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 145367664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).