1-[1-[(4-chloro-2-fluorophenyl)methyl]-2-propylindol-3-yl]-2-methylpropan-1-one

C22H23ClFNO — CID 54147653

IUPAC1-[1-[(4-chloro-2-fluorophenyl)methyl]-2-propylindol-3-yl]-2-methylpropan-1-one
SMILESCCCc1c(C(=O)C(C)C)c2ccccc2n1Cc1ccc(Cl)cc1F
InChIInChI=1S/C22H23ClFNO/c1-4-7-20-21(22(26)14(2)3)17-8-5-6-9-19(17)25(20)13-15-10-11-16(23)12-18(15)24/h5-6,8-12,14H,4,7,13H2,1-3H3
InChIKeyOFNKVVFHNJUIRJ-UHFFFAOYSA-N
MW371.88 g/mol
LogP6.27
Rot. Bonds6

About 1-[1-[(4-chloro-2-fluorophenyl)methyl]-2-propylindol-3-yl]-2-methylpropan-1-one

1-[1-[(4-chloro-2-fluorophenyl)methyl]-2-propylindol-3-yl]-2-methylpropan-1-one (PubChem CID 54147653) has the molecular formula C22H23ClFNO and a molecular weight of 371.88 g/mol. Its IUPAC name is 1-[1-[(4-chloro-2-fluorophenyl)methyl]-2-propylindol-3-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[1-[(4-chloro-2-fluorophenyl)methyl]-2-propylindol-3-yl]-2-methylpropan-1-one
PubChem CID54147653
Molecular FormulaC22H23ClFNO
Molecular Weight371.88 g/mol
Exact Mass371.15
IUPAC Name1-[1-[(4-chloro-2-fluorophenyl)methyl]-2-propylindol-3-yl]-2-methylpropan-1-one
SMILESCCCc1c(C(=O)C(C)C)c2ccccc2n1Cc1ccc(Cl)cc1F
InChIInChI=1S/C22H23ClFNO/c1-4-7-20-21(22(26)14(2)3)17-8-5-6-9-19(17)25(20)13-15-10-11-16(23)12-18(15)24/h5-6,8-12,14H,4,7,13H2,1-3H3
InChIKeyOFNKVVFHNJUIRJ-UHFFFAOYSA-N
XLogP6.27
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.88
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 1-[(2-chlorophenyl)methyl]-3-(2-methylpropanoyl)-2-propylindole-5-carboxylate
CID 22627488
3-(2-methylpropanoyl)-1-[(2-phenylphenyl)methyl]-2-propylindole-6-carboxamide
CID 22627505
1-[(2-cyanophenyl)methyl]-3-(2-methylpropanoyl)-2-propylindole-6-carboxylic acid
CID 22627202
3-(2-methylpropanoyl)-2-propyl-1-(pyridin-2-ylmethyl)indole-6-carboxamide
CID 22627245
3-(2-methylpropanoyl)-1-(1-phenylethyl)-2-propylindole-6-carboxamide
CID 22627332
1-[(5-chloro-2-fluorophenyl)methyl]-2-propylbenzimidazole
CID 103050144
1-[(2-chlorophenyl)methyl]-3-(3-methylbutanoyl)-2-propylindole-6-carboxylic acid
CID 10223376
1-[(4-chloro-2-fluorophenyl)methyl]-2-methylindole
CID 114859479
methyl 1-[(2-chlorophenyl)methyl]-2-ethyl-3-(2-methylpropanoyl)indole-6-carboxylate
CID 22627324
methyl 1-[(2-chlorophenyl)methyl]-3-(3-methylbutanoyl)-2-propylindole-6-carboxylate
CID 10137253
2-[1-[(4-chloro-2-fluorophenyl)methyl]indol-3-yl]ethanamine
CID 114859178
N-[[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]methyl]propanamide
CID 1293138

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-chloro-2-fluorophenyl)methyl]-2-propylindol-3-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[1-[(4-chloro-2-fluorophenyl)methyl]-2-propylindol-3-yl]-2-methylpropan-1-one (CID 54147653) is 1-[1-[(4-chloro-2-fluorophenyl)methyl]-2-propylindol-3-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[1-[(4-chloro-2-fluorophenyl)methyl]-2-propylindol-3-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[1-[(4-chloro-2-fluorophenyl)methyl]-2-propylindol-3-yl]-2-methylpropan-1-one is CCCc1c(C(=O)C(C)C)c2ccccc2n1Cc1ccc(Cl)cc1F.
What is the InChIKey of 1-[1-[(4-chloro-2-fluorophenyl)methyl]-2-propylindol-3-yl]-2-methylpropan-1-one?
The InChIKey is OFNKVVFHNJUIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFNO/c1-4-7-20-21(22(26)14(2)3)17-8-5-6-9-19(17)25(20)13-15-10-11-16(23)12-18(15)24/h5-6,8-12,14H,4,7,13H2,1-3H3.
What are the key properties of 1-[1-[(4-chloro-2-fluorophenyl)methyl]-2-propylindol-3-yl]-2-methylpropan-1-one?
1-[1-[(4-chloro-2-fluorophenyl)methyl]-2-propylindol-3-yl]-2-methylpropan-1-one has a molecular weight of 371.88 g/mol, XLogP of 6.27, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-chloro-2-fluorophenyl)methyl]-2-propylindol-3-yl]-2-methylpropan-1-one is sourced from PubChem (CID 54147653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).