[2-[(5-cyano-1H-indol-3-yl)-(1-methylindol-3-yl)methyl]phenyl] sulfamate

C25H20N4O3S — CID 172726165

IUPAC[2-[(5-cyano-1H-indol-3-yl)-(1-methylindol-3-yl)methyl]phenyl] sulfamate
SMILESCn1cc(C(c2ccccc2OS(N)(=O)=O)c2c[nH]c3ccc(C#N)cc23)c2ccccc21
InChIInChI=1S/C25H20N4O3S/c1-29-15-21(17-6-2-4-8-23(17)29)25(18-7-3-5-9-24(18)32-33(27,30)31)20-14-28-22-11-10-16(13-26)12-19(20)22/h2-12,14-15,25,28H,1H3,(H2,27,30,31)
InChIKeyHEGIAJIAVDPSPX-UHFFFAOYSA-N
MW456.53 g/mol
LogP4.29
Rot. Bonds5

About [2-[(5-cyano-1H-indol-3-yl)-(1-methylindol-3-yl)methyl]phenyl] sulfamate

[2-[(5-cyano-1H-indol-3-yl)-(1-methylindol-3-yl)methyl]phenyl] sulfamate (PubChem CID 172726165) has the molecular formula C25H20N4O3S and a molecular weight of 456.53 g/mol. Its IUPAC name is [2-[(5-cyano-1H-indol-3-yl)-(1-methylindol-3-yl)methyl]phenyl] sulfamate.

Molecular Properties

Compound Name[2-[(5-cyano-1H-indol-3-yl)-(1-methylindol-3-yl)methyl]phenyl] sulfamate
PubChem CID172726165
Molecular FormulaC25H20N4O3S
Molecular Weight456.53 g/mol
Exact Mass456.13
IUPAC Name[2-[(5-cyano-1H-indol-3-yl)-(1-methylindol-3-yl)methyl]phenyl] sulfamate
SMILESCn1cc(C(c2ccccc2OS(N)(=O)=O)c2c[nH]c3ccc(C#N)cc23)c2ccccc21
InChIInChI=1S/C25H20N4O3S/c1-29-15-21(17-6-2-4-8-23(17)29)25(18-7-3-5-9-24(18)32-33(27,30)31)20-14-28-22-11-10-16(13-26)12-19(20)22/h2-12,14-15,25,28H,1H3,(H2,27,30,31)
InChIKeyHEGIAJIAVDPSPX-UHFFFAOYSA-N
XLogP4.29
TPSA113.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(5-cyano-1H-indol-3-yl)-(1-methylindol-3-yl)methyl]phenyl] sulfamate?
The IUPAC name of [2-[(5-cyano-1H-indol-3-yl)-(1-methylindol-3-yl)methyl]phenyl] sulfamate (CID 172726165) is [2-[(5-cyano-1H-indol-3-yl)-(1-methylindol-3-yl)methyl]phenyl] sulfamate.
What is the SMILES notation for [2-[(5-cyano-1H-indol-3-yl)-(1-methylindol-3-yl)methyl]phenyl] sulfamate?
The canonical SMILES for [2-[(5-cyano-1H-indol-3-yl)-(1-methylindol-3-yl)methyl]phenyl] sulfamate is Cn1cc(C(c2ccccc2OS(N)(=O)=O)c2c[nH]c3ccc(C#N)cc23)c2ccccc21.
What is the InChIKey of [2-[(5-cyano-1H-indol-3-yl)-(1-methylindol-3-yl)methyl]phenyl] sulfamate?
The InChIKey is HEGIAJIAVDPSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O3S/c1-29-15-21(17-6-2-4-8-23(17)29)25(18-7-3-5-9-24(18)32-33(27,30)31)20-14-28-22-11-10-16(13-26)12-19(20)22/h2-12,14-15,25,28H,1H3,(H2,27,30,31).
What are the key properties of [2-[(5-cyano-1H-indol-3-yl)-(1-methylindol-3-yl)methyl]phenyl] sulfamate?
[2-[(5-cyano-1H-indol-3-yl)-(1-methylindol-3-yl)methyl]phenyl] sulfamate has a molecular weight of 456.53 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-cyano-1H-indol-3-yl)-(1-methylindol-3-yl)methyl]phenyl] sulfamate is sourced from PubChem (CID 172726165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).