tert-butyl 4-cyclopropylindole-1-carboxylate;4-cyclopropyl-1H-indole

C27H30N2O2 — CID 159357421

IUPACtert-butyl 4-cyclopropylindole-1-carboxylate;4-cyclopropyl-1H-indole
SMILESCC(C)(C)OC(=O)n1ccc2c(C3CC3)cccc21.c1cc(C2CC2)c2cc[nH]c2c1
InChIInChI=1S/C16H19NO2.C11H11N/c1-16(2,3)19-15(18)17-10-9-13-12(11-7-8-11)5-4-6-14(13)17;1-2-9(8-4-5-8)10-6-7-12-11(10)3-1/h4-6,9-11H,7-8H2,1-3H3;1-3,6-8,12H,4-5H2
InChIKeyLICHQIFUPWKVKB-UHFFFAOYSA-N
MW414.55 g/mol
LogP7.35
Rot. Bonds2

About tert-butyl 4-cyclopropylindole-1-carboxylate;4-cyclopropyl-1H-indole

tert-butyl 4-cyclopropylindole-1-carboxylate;4-cyclopropyl-1H-indole (PubChem CID 159357421) has the molecular formula C27H30N2O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is tert-butyl 4-cyclopropylindole-1-carboxylate;4-cyclopropyl-1H-indole.

Molecular Properties

Compound Nametert-butyl 4-cyclopropylindole-1-carboxylate;4-cyclopropyl-1H-indole
PubChem CID159357421
Molecular FormulaC27H30N2O2
Molecular Weight414.55 g/mol
Exact Mass414.23
IUPAC Nametert-butyl 4-cyclopropylindole-1-carboxylate;4-cyclopropyl-1H-indole
SMILESCC(C)(C)OC(=O)n1ccc2c(C3CC3)cccc21.c1cc(C2CC2)c2cc[nH]c2c1
InChIInChI=1S/C16H19NO2.C11H11N/c1-16(2,3)19-15(18)17-10-9-13-12(11-7-8-11)5-4-6-14(13)17;1-2-9(8-4-5-8)10-6-7-12-11(10)3-1/h4-6,9-11H,7-8H2,1-3H3;1-3,6-8,12H,4-5H2
InChIKeyLICHQIFUPWKVKB-UHFFFAOYSA-N
XLogP7.35
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-cyclopropylindole-1-carboxylate;4-cyclopropyl-1H-indole?
The IUPAC name of tert-butyl 4-cyclopropylindole-1-carboxylate;4-cyclopropyl-1H-indole (CID 159357421) is tert-butyl 4-cyclopropylindole-1-carboxylate;4-cyclopropyl-1H-indole.
What is the SMILES notation for tert-butyl 4-cyclopropylindole-1-carboxylate;4-cyclopropyl-1H-indole?
The canonical SMILES for tert-butyl 4-cyclopropylindole-1-carboxylate;4-cyclopropyl-1H-indole is CC(C)(C)OC(=O)n1ccc2c(C3CC3)cccc21.c1cc(C2CC2)c2cc[nH]c2c1.
What is the InChIKey of tert-butyl 4-cyclopropylindole-1-carboxylate;4-cyclopropyl-1H-indole?
The InChIKey is LICHQIFUPWKVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2.C11H11N/c1-16(2,3)19-15(18)17-10-9-13-12(11-7-8-11)5-4-6-14(13)17;1-2-9(8-4-5-8)10-6-7-12-11(10)3-1/h4-6,9-11H,7-8H2,1-3H3;1-3,6-8,12H,4-5H2.
What are the key properties of tert-butyl 4-cyclopropylindole-1-carboxylate;4-cyclopropyl-1H-indole?
tert-butyl 4-cyclopropylindole-1-carboxylate;4-cyclopropyl-1H-indole has a molecular weight of 414.55 g/mol, XLogP of 7.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-cyclopropylindole-1-carboxylate;4-cyclopropyl-1H-indole is sourced from PubChem (CID 159357421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).