tert-butyl 5-(benzylcarbamoyl)indole-1-carboxylate

C21H22N2O3 — CID 164888188

IUPACtert-butyl 5-(benzylcarbamoyl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2cc(C(=O)NCc3ccccc3)ccc21
InChIInChI=1S/C21H22N2O3/c1-21(2,3)26-20(25)23-12-11-16-13-17(9-10-18(16)23)19(24)22-14-15-7-5-4-6-8-15/h4-13H,14H2,1-3H3,(H,22,24)
InChIKeyIFTGPWXLPFXNKQ-UHFFFAOYSA-N
MW350.42 g/mol
LogP4.35
Rot. Bonds3

About tert-butyl 5-(benzylcarbamoyl)indole-1-carboxylate

tert-butyl 5-(benzylcarbamoyl)indole-1-carboxylate (PubChem CID 164888188) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is tert-butyl 5-(benzylcarbamoyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(benzylcarbamoyl)indole-1-carboxylate
PubChem CID164888188
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Nametert-butyl 5-(benzylcarbamoyl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2cc(C(=O)NCc3ccccc3)ccc21
InChIInChI=1S/C21H22N2O3/c1-21(2,3)26-20(25)23-12-11-16-13-17(9-10-18(16)23)19(24)22-14-15-7-5-4-6-8-15/h4-13H,14H2,1-3H3,(H,22,24)
InChIKeyIFTGPWXLPFXNKQ-UHFFFAOYSA-N
XLogP4.35
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 7-(benzylcarbamoyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 67161584
1-O-benzyl 2-O-methyl (2R,3S)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]pyrrolidine-1,2-dicarboxylate
CID 162405567
tert-butyl 5-hydroxyindole-1-carboxylate
CID 22596220
tert-butyl 5-[(E)-1-(ethylamino)but-1-en-2-yl]indole-1-carboxylate;ethane
CID 145020594
tert-butyl 5-bromoindole-1-carboxylate
CID 76974567
tert-butyl 5-sulfanylindole-1-carboxylate
CID 67040248
1-[(2-methylpropan-2-yl)oxycarbonyl]indole-6-carboxylic acid
CID 22344502
tert-butyl 5-(1,3-dibenzylpyrrolidin-3-yl)indole-1-carboxylate
CID 66866480
tert-butyl N-[5-(benzylcarbamoyl)-2,3-dihydro-1H-inden-2-yl]carbamate
CID 22719645
tert-butyl N-[4-(benzylcarbamoyl)phenyl]carbamate
CID 9041136
tert-butyl 5-(difluoromethyl)indole-1-carboxylate
CID 112757173
tert-butyl 5-(4-methylanilino)indole-1-carboxylate
CID 131747950

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(benzylcarbamoyl)indole-1-carboxylate?
The IUPAC name of tert-butyl 5-(benzylcarbamoyl)indole-1-carboxylate (CID 164888188) is tert-butyl 5-(benzylcarbamoyl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(benzylcarbamoyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 5-(benzylcarbamoyl)indole-1-carboxylate is CC(C)(C)OC(=O)n1ccc2cc(C(=O)NCc3ccccc3)ccc21.
What is the InChIKey of tert-butyl 5-(benzylcarbamoyl)indole-1-carboxylate?
The InChIKey is IFTGPWXLPFXNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-21(2,3)26-20(25)23-12-11-16-13-17(9-10-18(16)23)19(24)22-14-15-7-5-4-6-8-15/h4-13H,14H2,1-3H3,(H,22,24).
What are the key properties of tert-butyl 5-(benzylcarbamoyl)indole-1-carboxylate?
tert-butyl 5-(benzylcarbamoyl)indole-1-carboxylate has a molecular weight of 350.42 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(benzylcarbamoyl)indole-1-carboxylate is sourced from PubChem (CID 164888188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).