tert-butyl 2-[4-(aminomethyl)phenyl]indole-1-carboxylate

C20H22N2O2 — CID 25190803

IUPACtert-butyl 2-[4-(aminomethyl)phenyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccc(CN)cc2)cc2ccccc21
InChIInChI=1S/C20H22N2O2/c1-20(2,3)24-19(23)22-17-7-5-4-6-16(17)12-18(22)15-10-8-14(13-21)9-11-15/h4-12H,13,21H2,1-3H3
InChIKeyGBUXJHHZGCVCOF-UHFFFAOYSA-N
MW322.41 g/mol
LogP4.55
Rot. Bonds2

About tert-butyl 2-[4-(aminomethyl)phenyl]indole-1-carboxylate

tert-butyl 2-[4-(aminomethyl)phenyl]indole-1-carboxylate (PubChem CID 25190803) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is tert-butyl 2-[4-(aminomethyl)phenyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-(aminomethyl)phenyl]indole-1-carboxylate
PubChem CID25190803
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Nametert-butyl 2-[4-(aminomethyl)phenyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccc(CN)cc2)cc2ccccc21
InChIInChI=1S/C20H22N2O2/c1-20(2,3)24-19(23)22-17-7-5-4-6-16(17)12-18(22)15-10-8-14(13-21)9-11-15/h4-12H,13,21H2,1-3H3
InChIKeyGBUXJHHZGCVCOF-UHFFFAOYSA-N
XLogP4.55
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(aminomethyl)phenyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 2-[4-(aminomethyl)phenyl]indole-1-carboxylate (CID 25190803) is tert-butyl 2-[4-(aminomethyl)phenyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-(aminomethyl)phenyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[4-(aminomethyl)phenyl]indole-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2ccc(CN)cc2)cc2ccccc21.
What is the InChIKey of tert-butyl 2-[4-(aminomethyl)phenyl]indole-1-carboxylate?
The InChIKey is GBUXJHHZGCVCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-20(2,3)24-19(23)22-17-7-5-4-6-16(17)12-18(22)15-10-8-14(13-21)9-11-15/h4-12H,13,21H2,1-3H3.
What are the key properties of tert-butyl 2-[4-(aminomethyl)phenyl]indole-1-carboxylate?
tert-butyl 2-[4-(aminomethyl)phenyl]indole-1-carboxylate has a molecular weight of 322.41 g/mol, XLogP of 4.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(aminomethyl)phenyl]indole-1-carboxylate is sourced from PubChem (CID 25190803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).