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

C26H32N2O3 — CID 25190812

IUPACtert-butyl 2-[4-[3-(2-methylpropylamino)-3-oxopropyl]phenyl]indole-1-carboxylate
SMILESCC(C)CNC(=O)CCc1ccc(-c2cc3ccccc3n2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C26H32N2O3/c1-18(2)17-27-24(29)15-12-19-10-13-20(14-11-19)23-16-21-8-6-7-9-22(21)28(23)25(30)31-26(3,4)5/h6-11,13-14,16,18H,12,15,17H2,1-5H3,(H,27,29)
InChIKeyTWKMYSHUTIQTCV-UHFFFAOYSA-N
MW420.55 g/mol
LogP5.80
Rot. Bonds6

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

tert-butyl 2-[4-[3-(2-methylpropylamino)-3-oxopropyl]phenyl]indole-1-carboxylate (PubChem CID 25190812) has the molecular formula C26H32N2O3 and a molecular weight of 420.55 g/mol. Its IUPAC name is tert-butyl 2-[4-[3-(2-methylpropylamino)-3-oxopropyl]phenyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-[3-(2-methylpropylamino)-3-oxopropyl]phenyl]indole-1-carboxylate
PubChem CID25190812
Molecular FormulaC26H32N2O3
Molecular Weight420.55 g/mol
Exact Mass420.24
IUPAC Nametert-butyl 2-[4-[3-(2-methylpropylamino)-3-oxopropyl]phenyl]indole-1-carboxylate
SMILESCC(C)CNC(=O)CCc1ccc(-c2cc3ccccc3n2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C26H32N2O3/c1-18(2)17-27-24(29)15-12-19-10-13-20(14-11-19)23-16-21-8-6-7-9-22(21)28(23)25(30)31-26(3,4)5/h6-11,13-14,16,18H,12,15,17H2,1-5H3,(H,27,29)
InChIKeyTWKMYSHUTIQTCV-UHFFFAOYSA-N
XLogP5.80
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.55
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[3-(2-methylpropylamino)-3-oxopropyl]phenyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 2-[4-[3-(2-methylpropylamino)-3-oxopropyl]phenyl]indole-1-carboxylate (CID 25190812) is tert-butyl 2-[4-[3-(2-methylpropylamino)-3-oxopropyl]phenyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-[3-(2-methylpropylamino)-3-oxopropyl]phenyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[4-[3-(2-methylpropylamino)-3-oxopropyl]phenyl]indole-1-carboxylate is CC(C)CNC(=O)CCc1ccc(-c2cc3ccccc3n2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[4-[3-(2-methylpropylamino)-3-oxopropyl]phenyl]indole-1-carboxylate?
The InChIKey is TWKMYSHUTIQTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O3/c1-18(2)17-27-24(29)15-12-19-10-13-20(14-11-19)23-16-21-8-6-7-9-22(21)28(23)25(30)31-26(3,4)5/h6-11,13-14,16,18H,12,15,17H2,1-5H3,(H,27,29).
What are the key properties of tert-butyl 2-[4-[3-(2-methylpropylamino)-3-oxopropyl]phenyl]indole-1-carboxylate?
tert-butyl 2-[4-[3-(2-methylpropylamino)-3-oxopropyl]phenyl]indole-1-carboxylate has a molecular weight of 420.55 g/mol, XLogP of 5.80, 6 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-(2-methylpropylamino)-3-oxopropyl]phenyl]indole-1-carboxylate is sourced from PubChem (CID 25190812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).