(1-benzyl-3,3-dimethyl-2H-indol-5-yl) N-benzylcarbamate

C25H26N2O2 — CID 86659914

IUPAC(1-benzyl-3,3-dimethyl-2H-indol-5-yl) N-benzylcarbamate
SMILESCC1(C)CN(Cc2ccccc2)c2ccc(OC(=O)NCc3ccccc3)cc21
InChIInChI=1S/C25H26N2O2/c1-25(2)18-27(17-20-11-7-4-8-12-20)23-14-13-21(15-22(23)25)29-24(28)26-16-19-9-5-3-6-10-19/h3-15H,16-18H2,1-2H3,(H,26,28)
InChIKeyKIUFWRLOFVYGKN-UHFFFAOYSA-N
MW386.50 g/mol
LogP5.27
Rot. Bonds5

About (1-benzyl-3,3-dimethyl-2H-indol-5-yl) N-benzylcarbamate

(1-benzyl-3,3-dimethyl-2H-indol-5-yl) N-benzylcarbamate (PubChem CID 86659914) has the molecular formula C25H26N2O2 and a molecular weight of 386.50 g/mol. Its IUPAC name is (1-benzyl-3,3-dimethyl-2H-indol-5-yl) N-benzylcarbamate.

Molecular Properties

Compound Name(1-benzyl-3,3-dimethyl-2H-indol-5-yl) N-benzylcarbamate
PubChem CID86659914
Molecular FormulaC25H26N2O2
Molecular Weight386.50 g/mol
Exact Mass386.20
IUPAC Name(1-benzyl-3,3-dimethyl-2H-indol-5-yl) N-benzylcarbamate
SMILESCC1(C)CN(Cc2ccccc2)c2ccc(OC(=O)NCc3ccccc3)cc21
InChIInChI=1S/C25H26N2O2/c1-25(2)18-27(17-20-11-7-4-8-12-20)23-14-13-21(15-22(23)25)29-24(28)26-16-19-9-5-3-6-10-19/h3-15H,16-18H2,1-2H3,(H,26,28)
InChIKeyKIUFWRLOFVYGKN-UHFFFAOYSA-N
XLogP5.27
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.50
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3,3-dimethyl-1-(pyridin-3-ylmethyl)-2H-indol-5-yl] N-(cyclohexylmethyl)carbamate
CID 86659899
(1-benzyl-2,3-dihydroindol-5-yl) N-[(4-methoxyphenyl)methyl]carbamate
CID 86659867
(4-methylphenyl) N-benzylcarbamate
CID 14292552
5-methoxy-3,3-dimethyl-1-(2-phenylethyl)-2H-indole
CID 21328314
(1-benzyl-2,3-dihydroindol-5-yl) N-propylcarbamate
CID 46865060
(4-phenylphenyl) N-benzylcarbamate
CID 25174478
[(8bR)-3-benzyl-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-phenylcarbamate
CID 10024747
benzene;ethyl N-benzylcarbamate
CID 67715166
cyclohexen-1-yl N-benzylcarbamate
CID 175063229
(1-benzyl-2,3-dihydroindol-5-yl) N-cyclooctylcarbamate
CID 46866348
(1-benzyl-2,3-dihydroindol-5-yl) N-(4-phenylphenyl)carbamate
CID 86659871
(3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl) N-benzyl-N-(benzylcarbamoyl)carbamate
CID 612651

Frequently Asked Questions

What is the IUPAC name of (1-benzyl-3,3-dimethyl-2H-indol-5-yl) N-benzylcarbamate?
The IUPAC name of (1-benzyl-3,3-dimethyl-2H-indol-5-yl) N-benzylcarbamate (CID 86659914) is (1-benzyl-3,3-dimethyl-2H-indol-5-yl) N-benzylcarbamate.
What is the SMILES notation for (1-benzyl-3,3-dimethyl-2H-indol-5-yl) N-benzylcarbamate?
The canonical SMILES for (1-benzyl-3,3-dimethyl-2H-indol-5-yl) N-benzylcarbamate is CC1(C)CN(Cc2ccccc2)c2ccc(OC(=O)NCc3ccccc3)cc21.
What is the InChIKey of (1-benzyl-3,3-dimethyl-2H-indol-5-yl) N-benzylcarbamate?
The InChIKey is KIUFWRLOFVYGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O2/c1-25(2)18-27(17-20-11-7-4-8-12-20)23-14-13-21(15-22(23)25)29-24(28)26-16-19-9-5-3-6-10-19/h3-15H,16-18H2,1-2H3,(H,26,28).
What are the key properties of (1-benzyl-3,3-dimethyl-2H-indol-5-yl) N-benzylcarbamate?
(1-benzyl-3,3-dimethyl-2H-indol-5-yl) N-benzylcarbamate has a molecular weight of 386.50 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyl-3,3-dimethyl-2H-indol-5-yl) N-benzylcarbamate is sourced from PubChem (CID 86659914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).