tert-butyl N-[2-[(12aS)-12-oxoindolo[1,2-c]quinazolin-12a-yl]ethyl]carbamate

C22H23N3O3 — CID 138978713

IUPACtert-butyl N-[2-[(12aS)-12-oxoindolo[1,2-c]quinazolin-12a-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC[C@]12C(=O)c3ccccc3N1C=Nc1ccccc12
InChIInChI=1S/C22H23N3O3/c1-21(2,3)28-20(27)23-13-12-22-16-9-5-6-10-17(16)24-14-25(22)18-11-7-4-8-15(18)19(22)26/h4-11,14H,12-13H2,1-3H3,(H,23,27)/t22-/m0/s1
InChIKeyPHFHYVAFTXIPKE-QFIPXVFZSA-N
MW377.44 g/mol
LogP4.17
Rot. Bonds3

About tert-butyl N-[2-[(12aS)-12-oxoindolo[1,2-c]quinazolin-12a-yl]ethyl]carbamate

tert-butyl N-[2-[(12aS)-12-oxoindolo[1,2-c]quinazolin-12a-yl]ethyl]carbamate (PubChem CID 138978713) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is tert-butyl N-[2-[(12aS)-12-oxoindolo[1,2-c]quinazolin-12a-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(12aS)-12-oxoindolo[1,2-c]quinazolin-12a-yl]ethyl]carbamate
PubChem CID138978713
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Nametert-butyl N-[2-[(12aS)-12-oxoindolo[1,2-c]quinazolin-12a-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC[C@]12C(=O)c3ccccc3N1C=Nc1ccccc12
InChIInChI=1S/C22H23N3O3/c1-21(2,3)28-20(27)23-13-12-22-16-9-5-6-10-17(16)24-14-25(22)18-11-7-4-8-15(18)19(22)26/h4-11,14H,12-13H2,1-3H3,(H,23,27)/t22-/m0/s1
InChIKeyPHFHYVAFTXIPKE-QFIPXVFZSA-N
XLogP4.17
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(12aS)-12-oxoindolo[1,2-c]quinazolin-12a-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(12aS)-12-oxoindolo[1,2-c]quinazolin-12a-yl]ethyl]carbamate (CID 138978713) is tert-butyl N-[2-[(12aS)-12-oxoindolo[1,2-c]quinazolin-12a-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(12aS)-12-oxoindolo[1,2-c]quinazolin-12a-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(12aS)-12-oxoindolo[1,2-c]quinazolin-12a-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCC[C@]12C(=O)c3ccccc3N1C=Nc1ccccc12.
What is the InChIKey of tert-butyl N-[2-[(12aS)-12-oxoindolo[1,2-c]quinazolin-12a-yl]ethyl]carbamate?
The InChIKey is PHFHYVAFTXIPKE-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-21(2,3)28-20(27)23-13-12-22-16-9-5-6-10-17(16)24-14-25(22)18-11-7-4-8-15(18)19(22)26/h4-11,14H,12-13H2,1-3H3,(H,23,27)/t22-/m0/s1.
What are the key properties of tert-butyl N-[2-[(12aS)-12-oxoindolo[1,2-c]quinazolin-12a-yl]ethyl]carbamate?
tert-butyl N-[2-[(12aS)-12-oxoindolo[1,2-c]quinazolin-12a-yl]ethyl]carbamate has a molecular weight of 377.44 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(12aS)-12-oxoindolo[1,2-c]quinazolin-12a-yl]ethyl]carbamate is sourced from PubChem (CID 138978713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).