N-[1-(4-fluoroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide

C22H18FN3O2S — CID 4963385

IUPACN-[1-(4-fluoroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESO=C(NC(Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(F)cc1)c1cccs1
InChIInChI=1S/C22H18FN3O2S/c23-15-7-9-16(10-8-15)25-21(27)19(26-22(28)20-6-3-11-29-20)12-14-13-24-18-5-2-1-4-17(14)18/h1-11,13,19,24H,12H2,(H,25,27)(H,26,28)
InChIKeyQSWJGQFVXZGBTO-UHFFFAOYSA-N
MW407.47 g/mol
LogP4.35
Rot. Bonds6

About N-[1-(4-fluoroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide

N-[1-(4-fluoroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide (PubChem CID 4963385) has the molecular formula C22H18FN3O2S and a molecular weight of 407.47 g/mol. Its IUPAC name is N-[1-(4-fluoroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(4-fluoroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide
PubChem CID4963385
Molecular FormulaC22H18FN3O2S
Molecular Weight407.47 g/mol
Exact Mass407.11
IUPAC NameN-[1-(4-fluoroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESO=C(NC(Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(F)cc1)c1cccs1
InChIInChI=1S/C22H18FN3O2S/c23-15-7-9-16(10-8-15)25-21(27)19(26-22(28)20-6-3-11-29-20)12-14-13-24-18-5-2-1-4-17(14)18/h1-11,13,19,24H,12H2,(H,25,27)(H,26,28)
InChIKeyQSWJGQFVXZGBTO-UHFFFAOYSA-N
XLogP4.35
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluoroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[1-(4-fluoroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide (CID 4963385) is N-[1-(4-fluoroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[1-(4-fluoroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[1-(4-fluoroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide is O=C(NC(Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(F)cc1)c1cccs1.
What is the InChIKey of N-[1-(4-fluoroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide?
The InChIKey is QSWJGQFVXZGBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O2S/c23-15-7-9-16(10-8-15)25-21(27)19(26-22(28)20-6-3-11-29-20)12-14-13-24-18-5-2-1-4-17(14)18/h1-11,13,19,24H,12H2,(H,25,27)(H,26,28).
What are the key properties of N-[1-(4-fluoroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide?
N-[1-(4-fluoroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide has a molecular weight of 407.47 g/mol, XLogP of 4.35, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluoroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 4963385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).