tert-butyl 2-[4-[3-(methylamino)-3-oxopropyl]phenyl]indole-1-carboxylate

C23H26N2O3 — CID 25190811

IUPACtert-butyl 2-[4-[3-(methylamino)-3-oxopropyl]phenyl]indole-1-carboxylate
SMILESCNC(=O)CCc1ccc(-c2cc3ccccc3n2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H26N2O3/c1-23(2,3)28-22(27)25-19-8-6-5-7-18(19)15-20(25)17-12-9-16(10-13-17)11-14-21(26)24-4/h5-10,12-13,15H,11,14H2,1-4H3,(H,24,26)
InChIKeyYTOCQJJZBNKKDQ-UHFFFAOYSA-N
MW378.47 g/mol
LogP4.77
Rot. Bonds4

About tert-butyl 2-[4-[3-(methylamino)-3-oxopropyl]phenyl]indole-1-carboxylate

tert-butyl 2-[4-[3-(methylamino)-3-oxopropyl]phenyl]indole-1-carboxylate (PubChem CID 25190811) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is tert-butyl 2-[4-[3-(methylamino)-3-oxopropyl]phenyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-[3-(methylamino)-3-oxopropyl]phenyl]indole-1-carboxylate
PubChem CID25190811
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Nametert-butyl 2-[4-[3-(methylamino)-3-oxopropyl]phenyl]indole-1-carboxylate
SMILESCNC(=O)CCc1ccc(-c2cc3ccccc3n2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H26N2O3/c1-23(2,3)28-22(27)25-19-8-6-5-7-18(19)15-20(25)17-12-9-16(10-13-17)11-14-21(26)24-4/h5-10,12-13,15H,11,14H2,1-4H3,(H,24,26)
InChIKeyYTOCQJJZBNKKDQ-UHFFFAOYSA-N
XLogP4.77
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 54.77
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-[3-(methylamino)-3-oxopropyl]phenyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 2-[4-[3-(methylamino)-3-oxopropyl]phenyl]indole-1-carboxylate (CID 25190811) is tert-butyl 2-[4-[3-(methylamino)-3-oxopropyl]phenyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-[3-(methylamino)-3-oxopropyl]phenyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[4-[3-(methylamino)-3-oxopropyl]phenyl]indole-1-carboxylate is CNC(=O)CCc1ccc(-c2cc3ccccc3n2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[4-[3-(methylamino)-3-oxopropyl]phenyl]indole-1-carboxylate?
The InChIKey is YTOCQJJZBNKKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-23(2,3)28-22(27)25-19-8-6-5-7-18(19)15-20(25)17-12-9-16(10-13-17)11-14-21(26)24-4/h5-10,12-13,15H,11,14H2,1-4H3,(H,24,26).
What are the key properties of tert-butyl 2-[4-[3-(methylamino)-3-oxopropyl]phenyl]indole-1-carboxylate?
tert-butyl 2-[4-[3-(methylamino)-3-oxopropyl]phenyl]indole-1-carboxylate has a molecular weight of 378.47 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[3-(methylamino)-3-oxopropyl]phenyl]indole-1-carboxylate is sourced from PubChem (CID 25190811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).