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Tert-butyl N-[3-[4-(5-methylpyrido[4,3-b]indol-7-yl)phenoxy]cyclobutyl]carbamate

C27H29N3O3 — CID 165371294

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl N-[3-[4-(5-methylpyrido[4,3-b]indol-7-yl)phenoxy]cyclobutyl]carbamate
SMILESCn1c2ccncc2c2ccc(-c3ccc(OC4CC(NC(=O)OC(C)(C)C)C4)cc3)cc21
InChIInChI=1S/C27H29N3O3/c1-27(2,3)33-26(31)29-19-14-21(15-19)32-20-8-5-17(6-9-20)18-7-10-22-23-16-28-12-11-24(23)30(4)25(22)13-18/h5-13,16,19,21H,14-15H2,1-4H3,(H,29,31)
InChIKeyMJVQQVVUOJOMDZ-UHFFFAOYSA-N
MW443.55 g/mol
LogP5.83
Rot. Bonds4

About Tert-butyl N-[3-[4-(5-methylpyrido[4,3-b]indol-7-yl)phenoxy]cyclobutyl]carbamate

Tert-butyl N-[3-[4-(5-methylpyrido[4,3-b]indol-7-yl)phenoxy]cyclobutyl]carbamate (PubChem CID 165371294) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is tert-butyl N-[3-[4-(5-methylpyrido[4,3-b]indol-7-yl)phenoxy]cyclobutyl]carbamate.

Molecular Properties

Compound NameTert-butyl N-[3-[4-(5-methylpyrido[4,3-b]indol-7-yl)phenoxy]cyclobutyl]carbamate
PubChem CID165371294
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Nametert-butyl N-[3-[4-(5-methylpyrido[4,3-b]indol-7-yl)phenoxy]cyclobutyl]carbamate
SMILESCn1c2ccncc2c2ccc(-c3ccc(OC4CC(NC(=O)OC(C)(C)C)C4)cc3)cc21
InChIInChI=1S/C27H29N3O3/c1-27(2,3)33-26(31)29-19-14-21(15-19)32-20-8-5-17(6-9-20)18-7-10-22-23-16-28-12-11-24(23)30(4)25(22)13-18/h5-13,16,19,21H,14-15H2,1-4H3,(H,29,31)
InChIKeyMJVQQVVUOJOMDZ-UHFFFAOYSA-N
XLogP5.83
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.55
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[3-[4-(5-methylpyrido[4,3-b]indol-7-yl)phenoxy]cyclobutyl]carbamate?
The IUPAC name of Tert-butyl N-[3-[4-(5-methylpyrido[4,3-b]indol-7-yl)phenoxy]cyclobutyl]carbamate (CID 165371294) is tert-butyl N-[3-[4-(5-methylpyrido[4,3-b]indol-7-yl)phenoxy]cyclobutyl]carbamate.
What is the SMILES notation for Tert-butyl N-[3-[4-(5-methylpyrido[4,3-b]indol-7-yl)phenoxy]cyclobutyl]carbamate?
The canonical SMILES for Tert-butyl N-[3-[4-(5-methylpyrido[4,3-b]indol-7-yl)phenoxy]cyclobutyl]carbamate is Cn1c2ccncc2c2ccc(-c3ccc(OC4CC(NC(=O)OC(C)(C)C)C4)cc3)cc21.
What is the InChIKey of Tert-butyl N-[3-[4-(5-methylpyrido[4,3-b]indol-7-yl)phenoxy]cyclobutyl]carbamate?
The InChIKey is MJVQQVVUOJOMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-27(2,3)33-26(31)29-19-14-21(15-19)32-20-8-5-17(6-9-20)18-7-10-22-23-16-28-12-11-24(23)30(4)25(22)13-18/h5-13,16,19,21H,14-15H2,1-4H3,(H,29,31).
What are the key properties of Tert-butyl N-[3-[4-(5-methylpyrido[4,3-b]indol-7-yl)phenoxy]cyclobutyl]carbamate?
Tert-butyl N-[3-[4-(5-methylpyrido[4,3-b]indol-7-yl)phenoxy]cyclobutyl]carbamate has a molecular weight of 443.55 g/mol, XLogP of 5.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl N-[3-[4-(5-methylpyrido[4,3-b]indol-7-yl)phenoxy]cyclobutyl]carbamate is sourced from PubChem (CID 165371294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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