[2,4-dichloro-3-[(5-ethynyl-1-methylindol-2-yl)methyl]phenyl]-morpholin-4-ylmethanone

C23H20Cl2N2O2 — CID 162228980

IUPAC[2,4-dichloro-3-[(5-ethynyl-1-methylindol-2-yl)methyl]phenyl]-morpholin-4-ylmethanone
SMILESC#Cc1ccc2c(c1)cc(Cc1c(Cl)ccc(C(=O)N3CCOCC3)c1Cl)n2C
InChIInChI=1S/C23H20Cl2N2O2/c1-3-15-4-7-21-16(12-15)13-17(26(21)2)14-19-20(24)6-5-18(22(19)25)23(28)27-8-10-29-11-9-27/h1,4-7,12-13H,8-11,14H2,2H3
InChIKeyRGJAORAEDOSJAY-UHFFFAOYSA-N
MW427.33 g/mol
LogP4.53
Rot. Bonds3

About [2,4-dichloro-3-[(5-ethynyl-1-methylindol-2-yl)methyl]phenyl]-morpholin-4-ylmethanone

[2,4-dichloro-3-[(5-ethynyl-1-methylindol-2-yl)methyl]phenyl]-morpholin-4-ylmethanone (PubChem CID 162228980) has the molecular formula C23H20Cl2N2O2 and a molecular weight of 427.33 g/mol. Its IUPAC name is [2,4-dichloro-3-[(5-ethynyl-1-methylindol-2-yl)methyl]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[2,4-dichloro-3-[(5-ethynyl-1-methylindol-2-yl)methyl]phenyl]-morpholin-4-ylmethanone
PubChem CID162228980
Molecular FormulaC23H20Cl2N2O2
Molecular Weight427.33 g/mol
Exact Mass426.09
IUPAC Name[2,4-dichloro-3-[(5-ethynyl-1-methylindol-2-yl)methyl]phenyl]-morpholin-4-ylmethanone
SMILESC#Cc1ccc2c(c1)cc(Cc1c(Cl)ccc(C(=O)N3CCOCC3)c1Cl)n2C
InChIInChI=1S/C23H20Cl2N2O2/c1-3-15-4-7-21-16(12-15)13-17(26(21)2)14-19-20(24)6-5-18(22(19)25)23(28)27-8-10-29-11-9-27/h1,4-7,12-13H,8-11,14H2,2H3
InChIKeyRGJAORAEDOSJAY-UHFFFAOYSA-N
XLogP4.53
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.33
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[2,6-dichloro-3-(morpholine-4-carbonyl)phenyl]methyl]-1,4-dimethylindole-6-carbaldehyde
CID 146493931
(2-amino-4-ethynylphenyl)-morpholin-4-ylmethanone
CID 141199676
1-[3-[4-[2,4-dichloro-3-[[1-methyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperazin-1-yl]cyclobutyl]ethanone
CID 160692434
2-[[2,6-dichloro-3-(piperidine-1-carbonyl)phenyl]methyl]-1H-indole-5-carbonitrile
CID 146493692
2-[[2,6-dichloro-3-[2-(oxan-4-yl)acetyl]phenyl]methyl]-1,4-dimethylindole-6-carbonitrile
CID 146950862
1-[2,4-dichloro-3-[[6-(2,2-difluoroethyl)-1,4-dimethylindol-2-yl]methyl]benzoyl]piperidine-4-carboxylic acid
CID 146494076
[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]-(3,3-dimethylazetidin-1-yl)methanone
CID 146493803
(2,3-dichlorophenyl)-morpholin-4-ylmethanone
CID 1247473
2-[[2,6-dichloro-3-(4-cyclobutylpiperidine-1-carbonyl)phenyl]methyl]-3,7-dimethylbenzimidazole-5-carbonitrile
CID 159126625
[2,4-dichloro-3-[[1,4,4-trimethyl-6-(trifluoromethyl)-3aH-pyrrolo[2,3-b]pyridin-2-yl]methyl]phenyl]-morpholin-4-ylmethanone
CID 162613870
[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]-(4-propylpiperazin-1-yl)methanone
CID 160745487
1-[2,4-dichloro-3-[[6-(1,1-difluoroprop-2-enyl)-1,4-dimethylindol-2-yl]methyl]benzoyl]-4-methylpiperidine-4-carboxylic acid
CID 145206433

Frequently Asked Questions

What is the IUPAC name of [2,4-dichloro-3-[(5-ethynyl-1-methylindol-2-yl)methyl]phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [2,4-dichloro-3-[(5-ethynyl-1-methylindol-2-yl)methyl]phenyl]-morpholin-4-ylmethanone (CID 162228980) is [2,4-dichloro-3-[(5-ethynyl-1-methylindol-2-yl)methyl]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [2,4-dichloro-3-[(5-ethynyl-1-methylindol-2-yl)methyl]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [2,4-dichloro-3-[(5-ethynyl-1-methylindol-2-yl)methyl]phenyl]-morpholin-4-ylmethanone is C#Cc1ccc2c(c1)cc(Cc1c(Cl)ccc(C(=O)N3CCOCC3)c1Cl)n2C.
What is the InChIKey of [2,4-dichloro-3-[(5-ethynyl-1-methylindol-2-yl)methyl]phenyl]-morpholin-4-ylmethanone?
The InChIKey is RGJAORAEDOSJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N2O2/c1-3-15-4-7-21-16(12-15)13-17(26(21)2)14-19-20(24)6-5-18(22(19)25)23(28)27-8-10-29-11-9-27/h1,4-7,12-13H,8-11,14H2,2H3.
What are the key properties of [2,4-dichloro-3-[(5-ethynyl-1-methylindol-2-yl)methyl]phenyl]-morpholin-4-ylmethanone?
[2,4-dichloro-3-[(5-ethynyl-1-methylindol-2-yl)methyl]phenyl]-morpholin-4-ylmethanone has a molecular weight of 427.33 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dichloro-3-[(5-ethynyl-1-methylindol-2-yl)methyl]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 162228980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).