1-[(4-carbamoylphenyl)methyl]-4-fluoro-N-(oxan-4-yl)indole-3-carboxamide

C22H22FN3O3 — CID 123766771

IUPAC1-[(4-carbamoylphenyl)methyl]-4-fluoro-N-(oxan-4-yl)indole-3-carboxamide
SMILESNC(=O)c1ccc(Cn2cc(C(=O)NC3CCOCC3)c3c(F)cccc32)cc1
InChIInChI=1S/C22H22FN3O3/c23-18-2-1-3-19-20(18)17(22(28)25-16-8-10-29-11-9-16)13-26(19)12-14-4-6-15(7-5-14)21(24)27/h1-7,13,16H,8-12H2,(H2,24,27)(H,25,28)
InChIKeyCLYSPMBDWDBLKU-UHFFFAOYSA-N
MW395.43 g/mol
LogP2.84
Rot. Bonds5

About 1-[(4-carbamoylphenyl)methyl]-4-fluoro-N-(oxan-4-yl)indole-3-carboxamide

1-[(4-carbamoylphenyl)methyl]-4-fluoro-N-(oxan-4-yl)indole-3-carboxamide (PubChem CID 123766771) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is 1-[(4-carbamoylphenyl)methyl]-4-fluoro-N-(oxan-4-yl)indole-3-carboxamide.

Molecular Properties

Compound Name1-[(4-carbamoylphenyl)methyl]-4-fluoro-N-(oxan-4-yl)indole-3-carboxamide
PubChem CID123766771
Molecular FormulaC22H22FN3O3
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC Name1-[(4-carbamoylphenyl)methyl]-4-fluoro-N-(oxan-4-yl)indole-3-carboxamide
SMILESNC(=O)c1ccc(Cn2cc(C(=O)NC3CCOCC3)c3c(F)cccc32)cc1
InChIInChI=1S/C22H22FN3O3/c23-18-2-1-3-19-20(18)17(22(28)25-16-8-10-29-11-9-16)13-26(19)12-14-4-6-15(7-5-14)21(24)27/h1-7,13,16H,8-12H2,(H2,24,27)(H,25,28)
InChIKeyCLYSPMBDWDBLKU-UHFFFAOYSA-N
XLogP2.84
TPSA86.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-1-[[4-(methylcarbamoyl)phenyl]methyl]-N-(oxan-4-yl)indole-3-carboxamide;1H-indole-3-carboxamide
CID 158014533
4-fluoro-N-(oxan-4-yl)-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]indole-3-carboxamide
CID 144813109
1-benzyl-N-cyclohexyl-4-fluoroindole-3-carboxamide
CID 123211573
N-cycloheptyl-4-fluoro-1-[[4-(methylcarbamoyl)phenyl]methyl]indole-3-carboxamide
CID 121482780
N-cycloheptyl-4-fluoro-1-[(4-propanoylphenyl)methyl]indole-3-carboxamide
CID 159266559
N-cyclohexyl-4-fluoro-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]indole-3-carboxamide
CID 123838231
N-cyclohexyl-4-fluoro-1-[(3-fluoro-4-methoxyphenyl)methyl]indole-3-carboxamide
CID 144813115
4-fluoro-1-[(4-fluorophenyl)methyl]-N-(3-fluoropiperidin-4-yl)indole-3-carboxamide;hydrochloride
CID 126674071
acetamide;4,7-difluoro-1-[(1-methylindazol-5-yl)methyl]-N-(oxan-4-yl)indole-3-carboxamide
CID 159791566
4-fluoro-N-methyl-1-[(4-propanoylphenyl)methyl]indole-3-carboxamide
CID 158714807
4-fluoro-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]indole-3-carboxamide
CID 140797941
4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]indole-3-carboxamide
CID 121482836

Frequently Asked Questions

What is the IUPAC name of 1-[(4-carbamoylphenyl)methyl]-4-fluoro-N-(oxan-4-yl)indole-3-carboxamide?
The IUPAC name of 1-[(4-carbamoylphenyl)methyl]-4-fluoro-N-(oxan-4-yl)indole-3-carboxamide (CID 123766771) is 1-[(4-carbamoylphenyl)methyl]-4-fluoro-N-(oxan-4-yl)indole-3-carboxamide.
What is the SMILES notation for 1-[(4-carbamoylphenyl)methyl]-4-fluoro-N-(oxan-4-yl)indole-3-carboxamide?
The canonical SMILES for 1-[(4-carbamoylphenyl)methyl]-4-fluoro-N-(oxan-4-yl)indole-3-carboxamide is NC(=O)c1ccc(Cn2cc(C(=O)NC3CCOCC3)c3c(F)cccc32)cc1.
What is the InChIKey of 1-[(4-carbamoylphenyl)methyl]-4-fluoro-N-(oxan-4-yl)indole-3-carboxamide?
The InChIKey is CLYSPMBDWDBLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3/c23-18-2-1-3-19-20(18)17(22(28)25-16-8-10-29-11-9-16)13-26(19)12-14-4-6-15(7-5-14)21(24)27/h1-7,13,16H,8-12H2,(H2,24,27)(H,25,28).
What are the key properties of 1-[(4-carbamoylphenyl)methyl]-4-fluoro-N-(oxan-4-yl)indole-3-carboxamide?
1-[(4-carbamoylphenyl)methyl]-4-fluoro-N-(oxan-4-yl)indole-3-carboxamide has a molecular weight of 395.43 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-carbamoylphenyl)methyl]-4-fluoro-N-(oxan-4-yl)indole-3-carboxamide is sourced from PubChem (CID 123766771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).