tert-butyl 4-[2-(4-butyl-3H-pyrrol-2-yl)-2,3-dihydroindol-1-yl]-4-oxobutanoate

C24H32N2O3 — CID 58433078

IUPACtert-butyl 4-[2-(4-butyl-3H-pyrrol-2-yl)-2,3-dihydroindol-1-yl]-4-oxobutanoate
SMILESCCCCC1=CN=C(C2Cc3ccccc3N2C(=O)CCC(=O)OC(C)(C)C)C1
InChIInChI=1S/C24H32N2O3/c1-5-6-9-17-14-19(25-16-17)21-15-18-10-7-8-11-20(18)26(21)22(27)12-13-23(28)29-24(2,3)4/h7-8,10-11,16,21H,5-6,9,12-15H2,1-4H3
InChIKeySQHRHIBKVSLMFG-UHFFFAOYSA-N
MW396.53 g/mol
LogP4.99
Rot. Bonds7

About tert-butyl 4-[2-(4-butyl-3H-pyrrol-2-yl)-2,3-dihydroindol-1-yl]-4-oxobutanoate

tert-butyl 4-[2-(4-butyl-3H-pyrrol-2-yl)-2,3-dihydroindol-1-yl]-4-oxobutanoate (PubChem CID 58433078) has the molecular formula C24H32N2O3 and a molecular weight of 396.53 g/mol. Its IUPAC name is tert-butyl 4-[2-(4-butyl-3H-pyrrol-2-yl)-2,3-dihydroindol-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-[2-(4-butyl-3H-pyrrol-2-yl)-2,3-dihydroindol-1-yl]-4-oxobutanoate
PubChem CID58433078
Molecular FormulaC24H32N2O3
Molecular Weight396.53 g/mol
Exact Mass396.24
IUPAC Nametert-butyl 4-[2-(4-butyl-3H-pyrrol-2-yl)-2,3-dihydroindol-1-yl]-4-oxobutanoate
SMILESCCCCC1=CN=C(C2Cc3ccccc3N2C(=O)CCC(=O)OC(C)(C)C)C1
InChIInChI=1S/C24H32N2O3/c1-5-6-9-17-14-19(25-16-17)21-15-18-10-7-8-11-20(18)26(21)22(27)12-13-23(28)29-24(2,3)4/h7-8,10-11,16,21H,5-6,9,12-15H2,1-4H3
InChIKeySQHRHIBKVSLMFG-UHFFFAOYSA-N
XLogP4.99
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[2-(4-butyl-3H-pyrrol-2-yl)-2,3-dihydroindol-1-yl]-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(4-butyl-3H-pyrrol-2-yl)-2,3-dihydroindol-1-yl]-4-oxobutanoate?
The IUPAC name of tert-butyl 4-[2-(4-butyl-3H-pyrrol-2-yl)-2,3-dihydroindol-1-yl]-4-oxobutanoate (CID 58433078) is tert-butyl 4-[2-(4-butyl-3H-pyrrol-2-yl)-2,3-dihydroindol-1-yl]-4-oxobutanoate.
What is the SMILES notation for tert-butyl 4-[2-(4-butyl-3H-pyrrol-2-yl)-2,3-dihydroindol-1-yl]-4-oxobutanoate?
The canonical SMILES for tert-butyl 4-[2-(4-butyl-3H-pyrrol-2-yl)-2,3-dihydroindol-1-yl]-4-oxobutanoate is CCCCC1=CN=C(C2Cc3ccccc3N2C(=O)CCC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 4-[2-(4-butyl-3H-pyrrol-2-yl)-2,3-dihydroindol-1-yl]-4-oxobutanoate?
The InChIKey is SQHRHIBKVSLMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O3/c1-5-6-9-17-14-19(25-16-17)21-15-18-10-7-8-11-20(18)26(21)22(27)12-13-23(28)29-24(2,3)4/h7-8,10-11,16,21H,5-6,9,12-15H2,1-4H3.
What are the key properties of tert-butyl 4-[2-(4-butyl-3H-pyrrol-2-yl)-2,3-dihydroindol-1-yl]-4-oxobutanoate?
tert-butyl 4-[2-(4-butyl-3H-pyrrol-2-yl)-2,3-dihydroindol-1-yl]-4-oxobutanoate has a molecular weight of 396.53 g/mol, XLogP of 4.99, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(4-butyl-3H-pyrrol-2-yl)-2,3-dihydroindol-1-yl]-4-oxobutanoate is sourced from PubChem (CID 58433078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).