[5-[(2-fluoroanilino)methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate

C22H18FN3O2S — CID 67174620

IUPAC[5-[(2-fluoroanilino)methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate
SMILESNC(=O)Oc1[nH]c2ccc(CNc3ccccc3F)cc2c1Sc1ccccc1
InChIInChI=1S/C22H18FN3O2S/c23-17-8-4-5-9-19(17)25-13-14-10-11-18-16(12-14)20(21(26-18)28-22(24)27)29-15-6-2-1-3-7-15/h1-12,25-26H,13H2,(H2,24,27)
InChIKeyWBCNYEIFULKAKP-UHFFFAOYSA-N
MW407.47 g/mol
LogP5.53
Rot. Bonds6

About [5-[(2-fluoroanilino)methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate

[5-[(2-fluoroanilino)methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate (PubChem CID 67174620) has the molecular formula C22H18FN3O2S and a molecular weight of 407.47 g/mol. Its IUPAC name is [5-[(2-fluoroanilino)methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate.

Molecular Properties

Compound Name[5-[(2-fluoroanilino)methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate
PubChem CID67174620
Molecular FormulaC22H18FN3O2S
Molecular Weight407.47 g/mol
Exact Mass407.11
IUPAC Name[5-[(2-fluoroanilino)methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate
SMILESNC(=O)Oc1[nH]c2ccc(CNc3ccccc3F)cc2c1Sc1ccccc1
InChIInChI=1S/C22H18FN3O2S/c23-17-8-4-5-9-19(17)25-13-14-10-11-18-16(12-14)20(21(26-18)28-22(24)27)29-15-6-2-1-3-7-15/h1-12,25-26H,13H2,(H2,24,27)
InChIKeyWBCNYEIFULKAKP-UHFFFAOYSA-N
XLogP5.53
TPSA80.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.47
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-[(2-fluoroanilino)methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate?
The IUPAC name of [5-[(2-fluoroanilino)methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate (CID 67174620) is [5-[(2-fluoroanilino)methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate.
What is the SMILES notation for [5-[(2-fluoroanilino)methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate?
The canonical SMILES for [5-[(2-fluoroanilino)methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate is NC(=O)Oc1[nH]c2ccc(CNc3ccccc3F)cc2c1Sc1ccccc1.
What is the InChIKey of [5-[(2-fluoroanilino)methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate?
The InChIKey is WBCNYEIFULKAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O2S/c23-17-8-4-5-9-19(17)25-13-14-10-11-18-16(12-14)20(21(26-18)28-22(24)27)29-15-6-2-1-3-7-15/h1-12,25-26H,13H2,(H2,24,27).
What are the key properties of [5-[(2-fluoroanilino)methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate?
[5-[(2-fluoroanilino)methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate has a molecular weight of 407.47 g/mol, XLogP of 5.53, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-fluoroanilino)methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate is sourced from PubChem (CID 67174620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).