[3,3-dimethyl-1-(pyridin-3-ylmethyl)-2H-indol-5-yl] N-(cyclohexylmethyl)carbamate

C24H31N3O2 — CID 86659899

IUPAC[3,3-dimethyl-1-(pyridin-3-ylmethyl)-2H-indol-5-yl] N-(cyclohexylmethyl)carbamate
SMILESCC1(C)CN(Cc2cccnc2)c2ccc(OC(=O)NCC3CCCCC3)cc21
InChIInChI=1S/C24H31N3O2/c1-24(2)17-27(16-19-9-6-12-25-14-19)22-11-10-20(13-21(22)24)29-23(28)26-15-18-7-4-3-5-8-18/h6,9-14,18H,3-5,7-8,15-17H2,1-2H3,(H,26,28)
InChIKeyYHOYNKCXQVLTOF-UHFFFAOYSA-N
MW393.53 g/mol
LogP5.05
Rot. Bonds5

About [3,3-dimethyl-1-(pyridin-3-ylmethyl)-2H-indol-5-yl] N-(cyclohexylmethyl)carbamate

[3,3-dimethyl-1-(pyridin-3-ylmethyl)-2H-indol-5-yl] N-(cyclohexylmethyl)carbamate (PubChem CID 86659899) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is [3,3-dimethyl-1-(pyridin-3-ylmethyl)-2H-indol-5-yl] N-(cyclohexylmethyl)carbamate.

Molecular Properties

Compound Name[3,3-dimethyl-1-(pyridin-3-ylmethyl)-2H-indol-5-yl] N-(cyclohexylmethyl)carbamate
PubChem CID86659899
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC Name[3,3-dimethyl-1-(pyridin-3-ylmethyl)-2H-indol-5-yl] N-(cyclohexylmethyl)carbamate
SMILESCC1(C)CN(Cc2cccnc2)c2ccc(OC(=O)NCC3CCCCC3)cc21
InChIInChI=1S/C24H31N3O2/c1-24(2)17-27(16-19-9-6-12-25-14-19)22-11-10-20(13-21(22)24)29-23(28)26-15-18-7-4-3-5-8-18/h6,9-14,18H,3-5,7-8,15-17H2,1-2H3,(H,26,28)
InChIKeyYHOYNKCXQVLTOF-UHFFFAOYSA-N
XLogP5.05
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.53
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3,3-dimethyl-1-(pyridin-3-ylmethyl)-2H-indol-5-yl] N-(cyclohexylmethyl)carbamate?
The IUPAC name of [3,3-dimethyl-1-(pyridin-3-ylmethyl)-2H-indol-5-yl] N-(cyclohexylmethyl)carbamate (CID 86659899) is [3,3-dimethyl-1-(pyridin-3-ylmethyl)-2H-indol-5-yl] N-(cyclohexylmethyl)carbamate.
What is the SMILES notation for [3,3-dimethyl-1-(pyridin-3-ylmethyl)-2H-indol-5-yl] N-(cyclohexylmethyl)carbamate?
The canonical SMILES for [3,3-dimethyl-1-(pyridin-3-ylmethyl)-2H-indol-5-yl] N-(cyclohexylmethyl)carbamate is CC1(C)CN(Cc2cccnc2)c2ccc(OC(=O)NCC3CCCCC3)cc21.
What is the InChIKey of [3,3-dimethyl-1-(pyridin-3-ylmethyl)-2H-indol-5-yl] N-(cyclohexylmethyl)carbamate?
The InChIKey is YHOYNKCXQVLTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2/c1-24(2)17-27(16-19-9-6-12-25-14-19)22-11-10-20(13-21(22)24)29-23(28)26-15-18-7-4-3-5-8-18/h6,9-14,18H,3-5,7-8,15-17H2,1-2H3,(H,26,28).
What are the key properties of [3,3-dimethyl-1-(pyridin-3-ylmethyl)-2H-indol-5-yl] N-(cyclohexylmethyl)carbamate?
[3,3-dimethyl-1-(pyridin-3-ylmethyl)-2H-indol-5-yl] N-(cyclohexylmethyl)carbamate has a molecular weight of 393.53 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-dimethyl-1-(pyridin-3-ylmethyl)-2H-indol-5-yl] N-(cyclohexylmethyl)carbamate is sourced from PubChem (CID 86659899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).