methyl N-[4-[3-[2-(4-fluorophenyl)-1H-indol-3-yl]propanoylamino]phenyl]-N-methylcarbamate

C26H24FN3O3 — CID 60578471

IUPACmethyl N-[4-[3-[2-(4-fluorophenyl)-1H-indol-3-yl]propanoylamino]phenyl]-N-methylcarbamate
SMILESCOC(=O)N(C)c1ccc(NC(=O)CCc2c(-c3ccc(F)cc3)[nH]c3ccccc23)cc1
InChIInChI=1S/C26H24FN3O3/c1-30(26(32)33-2)20-13-11-19(12-14-20)28-24(31)16-15-22-21-5-3-4-6-23(21)29-25(22)17-7-9-18(27)10-8-17/h3-14,29H,15-16H2,1-2H3,(H,28,31)
InChIKeyNFOTXXOCPAAHCB-UHFFFAOYSA-N
MW445.49 g/mol
LogP5.75
Rot. Bonds6

About methyl N-[4-[3-[2-(4-fluorophenyl)-1H-indol-3-yl]propanoylamino]phenyl]-N-methylcarbamate

methyl N-[4-[3-[2-(4-fluorophenyl)-1H-indol-3-yl]propanoylamino]phenyl]-N-methylcarbamate (PubChem CID 60578471) has the molecular formula C26H24FN3O3 and a molecular weight of 445.49 g/mol. Its IUPAC name is methyl N-[4-[3-[2-(4-fluorophenyl)-1H-indol-3-yl]propanoylamino]phenyl]-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-[4-[3-[2-(4-fluorophenyl)-1H-indol-3-yl]propanoylamino]phenyl]-N-methylcarbamate
PubChem CID60578471
Molecular FormulaC26H24FN3O3
Molecular Weight445.49 g/mol
Exact Mass445.18
IUPAC Namemethyl N-[4-[3-[2-(4-fluorophenyl)-1H-indol-3-yl]propanoylamino]phenyl]-N-methylcarbamate
SMILESCOC(=O)N(C)c1ccc(NC(=O)CCc2c(-c3ccc(F)cc3)[nH]c3ccccc23)cc1
InChIInChI=1S/C26H24FN3O3/c1-30(26(32)33-2)20-13-11-19(12-14-20)28-24(31)16-15-22-21-5-3-4-6-23(21)29-25(22)17-7-9-18(27)10-8-17/h3-14,29H,15-16H2,1-2H3,(H,28,31)
InChIKeyNFOTXXOCPAAHCB-UHFFFAOYSA-N
XLogP5.75
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.49
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(4-fluorophenyl)-1H-indol-3-yl]-N-propan-2-ylpropanamide
CID 51229084
3-[2-(4-fluorophenyl)-1H-indol-3-yl]-N-pyridin-2-ylpropanamide
CID 56809441
3-[2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 9083531
3-[2-(4-fluorophenyl)-1H-indol-3-yl]-N-[2-[2-(methylamino)-2-oxoethyl]phenyl]propanamide
CID 55671297
3-[2-(4-fluorophenyl)-1H-indol-3-yl]-N-(1H-pyrazol-5-yl)propanamide
CID 47835724
N-butan-2-yl-3-[2-(4-fluorophenyl)-1H-indol-3-yl]propanamide
CID 55412331
N-[2-(3,4-difluoroanilino)-2-oxoethyl]-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanamide
CID 27772937
N-[3-[3-[2-(4-fluorophenyl)-1H-indol-3-yl]propanoylamino]-2-methylphenyl]benzamide
CID 55898909
methyl 5-[[3-[2-(4-fluorophenyl)-1H-indol-3-yl]propanoylamino]methyl]-2-methoxybenzoate
CID 55413065
3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-N-[4-(morpholin-4-ylmethyl)phenyl]propanamide
CID 112798004
N-[3-(dimethylsulfamoyl)phenyl]-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanamide
CID 26689901
N-(1H-benzimidazol-2-yl)-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanamide
CID 166194187

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[3-[2-(4-fluorophenyl)-1H-indol-3-yl]propanoylamino]phenyl]-N-methylcarbamate?
The IUPAC name of methyl N-[4-[3-[2-(4-fluorophenyl)-1H-indol-3-yl]propanoylamino]phenyl]-N-methylcarbamate (CID 60578471) is methyl N-[4-[3-[2-(4-fluorophenyl)-1H-indol-3-yl]propanoylamino]phenyl]-N-methylcarbamate.
What is the SMILES notation for methyl N-[4-[3-[2-(4-fluorophenyl)-1H-indol-3-yl]propanoylamino]phenyl]-N-methylcarbamate?
The canonical SMILES for methyl N-[4-[3-[2-(4-fluorophenyl)-1H-indol-3-yl]propanoylamino]phenyl]-N-methylcarbamate is COC(=O)N(C)c1ccc(NC(=O)CCc2c(-c3ccc(F)cc3)[nH]c3ccccc23)cc1.
What is the InChIKey of methyl N-[4-[3-[2-(4-fluorophenyl)-1H-indol-3-yl]propanoylamino]phenyl]-N-methylcarbamate?
The InChIKey is NFOTXXOCPAAHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O3/c1-30(26(32)33-2)20-13-11-19(12-14-20)28-24(31)16-15-22-21-5-3-4-6-23(21)29-25(22)17-7-9-18(27)10-8-17/h3-14,29H,15-16H2,1-2H3,(H,28,31).
What are the key properties of methyl N-[4-[3-[2-(4-fluorophenyl)-1H-indol-3-yl]propanoylamino]phenyl]-N-methylcarbamate?
methyl N-[4-[3-[2-(4-fluorophenyl)-1H-indol-3-yl]propanoylamino]phenyl]-N-methylcarbamate has a molecular weight of 445.49 g/mol, XLogP of 5.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[3-[2-(4-fluorophenyl)-1H-indol-3-yl]propanoylamino]phenyl]-N-methylcarbamate is sourced from PubChem (CID 60578471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).