tert-butyl N-benzyl-N-(1H-indol-2-yl)carbamate

C20H22N2O2 — CID 102038658

IUPACtert-butyl N-benzyl-N-(1H-indol-2-yl)carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)c1cc2ccccc2[nH]1
InChIInChI=1S/C20H22N2O2/c1-20(2,3)24-19(23)22(14-15-9-5-4-6-10-15)18-13-16-11-7-8-12-17(16)21-18/h4-13,21H,14H2,1-3H3
InChIKeyNMVBYJZNUOCAFW-UHFFFAOYSA-N
MW322.41 g/mol
LogP5.11
Rot. Bonds3

About tert-butyl N-benzyl-N-(1H-indol-2-yl)carbamate

tert-butyl N-benzyl-N-(1H-indol-2-yl)carbamate (PubChem CID 102038658) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-(1H-indol-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-(1H-indol-2-yl)carbamate
PubChem CID102038658
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Nametert-butyl N-benzyl-N-(1H-indol-2-yl)carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)c1cc2ccccc2[nH]1
InChIInChI=1S/C20H22N2O2/c1-20(2,3)24-19(23)22(14-15-9-5-4-6-10-15)18-13-16-11-7-8-12-17(16)21-18/h4-13,21H,14H2,1-3H3
InChIKeyNMVBYJZNUOCAFW-UHFFFAOYSA-N
XLogP5.11
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.41
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-(1H-indol-2-yl)carbamate?
The IUPAC name of tert-butyl N-benzyl-N-(1H-indol-2-yl)carbamate (CID 102038658) is tert-butyl N-benzyl-N-(1H-indol-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-(1H-indol-2-yl)carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-(1H-indol-2-yl)carbamate is CC(C)(C)OC(=O)N(Cc1ccccc1)c1cc2ccccc2[nH]1.
What is the InChIKey of tert-butyl N-benzyl-N-(1H-indol-2-yl)carbamate?
The InChIKey is NMVBYJZNUOCAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-20(2,3)24-19(23)22(14-15-9-5-4-6-10-15)18-13-16-11-7-8-12-17(16)21-18/h4-13,21H,14H2,1-3H3.
What are the key properties of tert-butyl N-benzyl-N-(1H-indol-2-yl)carbamate?
tert-butyl N-benzyl-N-(1H-indol-2-yl)carbamate has a molecular weight of 322.41 g/mol, XLogP of 5.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-(1H-indol-2-yl)carbamate is sourced from PubChem (CID 102038658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).