[6-[[(4-bromophenyl)methylamino]methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate

C23H20BrN3O2S — CID 67174270

IUPAC[6-[[(4-bromophenyl)methylamino]methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate
SMILESNC(=O)Oc1[nH]c2cc(CNCc3ccc(Br)cc3)ccc2c1Sc1ccccc1
InChIInChI=1S/C23H20BrN3O2S/c24-17-9-6-15(7-10-17)13-26-14-16-8-11-19-20(12-16)27-22(29-23(25)28)21(19)30-18-4-2-1-3-5-18/h1-12,26-27H,13-14H2,(H2,25,28)
InChIKeyIEDWQRSALTUOQM-UHFFFAOYSA-N
MW482.40 g/mol
LogP5.83
Rot. Bonds7

About [6-[[(4-bromophenyl)methylamino]methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate

[6-[[(4-bromophenyl)methylamino]methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate (PubChem CID 67174270) has the molecular formula C23H20BrN3O2S and a molecular weight of 482.40 g/mol. Its IUPAC name is [6-[[(4-bromophenyl)methylamino]methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate.

Molecular Properties

Compound Name[6-[[(4-bromophenyl)methylamino]methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate
PubChem CID67174270
Molecular FormulaC23H20BrN3O2S
Molecular Weight482.40 g/mol
Exact Mass481.05
IUPAC Name[6-[[(4-bromophenyl)methylamino]methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate
SMILESNC(=O)Oc1[nH]c2cc(CNCc3ccc(Br)cc3)ccc2c1Sc1ccccc1
InChIInChI=1S/C23H20BrN3O2S/c24-17-9-6-15(7-10-17)13-26-14-16-8-11-19-20(12-16)27-22(29-23(25)28)21(19)30-18-4-2-1-3-5-18/h1-12,26-27H,13-14H2,(H2,25,28)
InChIKeyIEDWQRSALTUOQM-UHFFFAOYSA-N
XLogP5.83
TPSA80.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.40
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [6-[[(4-bromophenyl)methylamino]methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate?
The IUPAC name of [6-[[(4-bromophenyl)methylamino]methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate (CID 67174270) is [6-[[(4-bromophenyl)methylamino]methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate.
What is the SMILES notation for [6-[[(4-bromophenyl)methylamino]methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate?
The canonical SMILES for [6-[[(4-bromophenyl)methylamino]methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate is NC(=O)Oc1[nH]c2cc(CNCc3ccc(Br)cc3)ccc2c1Sc1ccccc1.
What is the InChIKey of [6-[[(4-bromophenyl)methylamino]methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate?
The InChIKey is IEDWQRSALTUOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN3O2S/c24-17-9-6-15(7-10-17)13-26-14-16-8-11-19-20(12-16)27-22(29-23(25)28)21(19)30-18-4-2-1-3-5-18/h1-12,26-27H,13-14H2,(H2,25,28).
What are the key properties of [6-[[(4-bromophenyl)methylamino]methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate?
[6-[[(4-bromophenyl)methylamino]methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate has a molecular weight of 482.40 g/mol, XLogP of 5.83, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[(4-bromophenyl)methylamino]methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate is sourced from PubChem (CID 67174270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).