[3-phenylsulfanyl-5-[(quinolin-6-ylamino)methyl]-1H-indol-2-yl] carbamate

C25H20N4O2S — CID 67175358

IUPAC[3-phenylsulfanyl-5-[(quinolin-6-ylamino)methyl]-1H-indol-2-yl] carbamate
SMILESNC(=O)Oc1[nH]c2ccc(CNc3ccc4ncccc4c3)cc2c1Sc1ccccc1
InChIInChI=1S/C25H20N4O2S/c26-25(30)31-24-23(32-19-6-2-1-3-7-19)20-13-16(8-10-22(20)29-24)15-28-18-9-11-21-17(14-18)5-4-12-27-21/h1-14,28-29H,15H2,(H2,26,30)
InChIKeyTZQRKANMYIRVGY-UHFFFAOYSA-N
MW440.53 g/mol
LogP5.94
Rot. Bonds6

About [3-phenylsulfanyl-5-[(quinolin-6-ylamino)methyl]-1H-indol-2-yl] carbamate

[3-phenylsulfanyl-5-[(quinolin-6-ylamino)methyl]-1H-indol-2-yl] carbamate (PubChem CID 67175358) has the molecular formula C25H20N4O2S and a molecular weight of 440.53 g/mol. Its IUPAC name is [3-phenylsulfanyl-5-[(quinolin-6-ylamino)methyl]-1H-indol-2-yl] carbamate.

Molecular Properties

Compound Name[3-phenylsulfanyl-5-[(quinolin-6-ylamino)methyl]-1H-indol-2-yl] carbamate
PubChem CID67175358
Molecular FormulaC25H20N4O2S
Molecular Weight440.53 g/mol
Exact Mass440.13
IUPAC Name[3-phenylsulfanyl-5-[(quinolin-6-ylamino)methyl]-1H-indol-2-yl] carbamate
SMILESNC(=O)Oc1[nH]c2ccc(CNc3ccc4ncccc4c3)cc2c1Sc1ccccc1
InChIInChI=1S/C25H20N4O2S/c26-25(30)31-24-23(32-19-6-2-1-3-7-19)20-13-16(8-10-22(20)29-24)15-28-18-9-11-21-17(14-18)5-4-12-27-21/h1-14,28-29H,15H2,(H2,26,30)
InChIKeyTZQRKANMYIRVGY-UHFFFAOYSA-N
XLogP5.94
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.53
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-phenylsulfanyl-5-[(quinolin-6-ylamino)methyl]-1H-indol-2-yl] carbamate?
The IUPAC name of [3-phenylsulfanyl-5-[(quinolin-6-ylamino)methyl]-1H-indol-2-yl] carbamate (CID 67175358) is [3-phenylsulfanyl-5-[(quinolin-6-ylamino)methyl]-1H-indol-2-yl] carbamate.
What is the SMILES notation for [3-phenylsulfanyl-5-[(quinolin-6-ylamino)methyl]-1H-indol-2-yl] carbamate?
The canonical SMILES for [3-phenylsulfanyl-5-[(quinolin-6-ylamino)methyl]-1H-indol-2-yl] carbamate is NC(=O)Oc1[nH]c2ccc(CNc3ccc4ncccc4c3)cc2c1Sc1ccccc1.
What is the InChIKey of [3-phenylsulfanyl-5-[(quinolin-6-ylamino)methyl]-1H-indol-2-yl] carbamate?
The InChIKey is TZQRKANMYIRVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O2S/c26-25(30)31-24-23(32-19-6-2-1-3-7-19)20-13-16(8-10-22(20)29-24)15-28-18-9-11-21-17(14-18)5-4-12-27-21/h1-14,28-29H,15H2,(H2,26,30).
What are the key properties of [3-phenylsulfanyl-5-[(quinolin-6-ylamino)methyl]-1H-indol-2-yl] carbamate?
[3-phenylsulfanyl-5-[(quinolin-6-ylamino)methyl]-1H-indol-2-yl] carbamate has a molecular weight of 440.53 g/mol, XLogP of 5.94, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-phenylsulfanyl-5-[(quinolin-6-ylamino)methyl]-1H-indol-2-yl] carbamate is sourced from PubChem (CID 67175358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).