tert-butyl 3-[2-(4-propyl-3H-pyrrol-2-yl)-2,3-dihydroindole-1-carbonyl]hexanoate

C26H36N2O3 — CID 58433073

IUPACtert-butyl 3-[2-(4-propyl-3H-pyrrol-2-yl)-2,3-dihydroindole-1-carbonyl]hexanoate
SMILESCCCC1=CN=C(C2Cc3ccccc3N2C(=O)C(CCC)CC(=O)OC(C)(C)C)C1
InChIInChI=1S/C26H36N2O3/c1-6-10-18-14-21(27-17-18)23-15-19-12-8-9-13-22(19)28(23)25(30)20(11-7-2)16-24(29)31-26(3,4)5/h8-9,12-13,17,20,23H,6-7,10-11,14-16H2,1-5H3
InChIKeyWAMDPIQYWTYPKH-UHFFFAOYSA-N
MW424.59 g/mol
LogP5.62
Rot. Bonds8

About tert-butyl 3-[2-(4-propyl-3H-pyrrol-2-yl)-2,3-dihydroindole-1-carbonyl]hexanoate

tert-butyl 3-[2-(4-propyl-3H-pyrrol-2-yl)-2,3-dihydroindole-1-carbonyl]hexanoate (PubChem CID 58433073) has the molecular formula C26H36N2O3 and a molecular weight of 424.59 g/mol. Its IUPAC name is tert-butyl 3-[2-(4-propyl-3H-pyrrol-2-yl)-2,3-dihydroindole-1-carbonyl]hexanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-(4-propyl-3H-pyrrol-2-yl)-2,3-dihydroindole-1-carbonyl]hexanoate
PubChem CID58433073
Molecular FormulaC26H36N2O3
Molecular Weight424.59 g/mol
Exact Mass424.27
IUPAC Nametert-butyl 3-[2-(4-propyl-3H-pyrrol-2-yl)-2,3-dihydroindole-1-carbonyl]hexanoate
SMILESCCCC1=CN=C(C2Cc3ccccc3N2C(=O)C(CCC)CC(=O)OC(C)(C)C)C1
InChIInChI=1S/C26H36N2O3/c1-6-10-18-14-21(27-17-18)23-15-19-12-8-9-13-22(19)28(23)25(30)20(11-7-2)16-24(29)31-26(3,4)5/h8-9,12-13,17,20,23H,6-7,10-11,14-16H2,1-5H3
InChIKeyWAMDPIQYWTYPKH-UHFFFAOYSA-N
XLogP5.62
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.59
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(4-propyl-3H-pyrrol-2-yl)-2,3-dihydroindole-1-carbonyl]hexanoate?
The IUPAC name of tert-butyl 3-[2-(4-propyl-3H-pyrrol-2-yl)-2,3-dihydroindole-1-carbonyl]hexanoate (CID 58433073) is tert-butyl 3-[2-(4-propyl-3H-pyrrol-2-yl)-2,3-dihydroindole-1-carbonyl]hexanoate.
What is the SMILES notation for tert-butyl 3-[2-(4-propyl-3H-pyrrol-2-yl)-2,3-dihydroindole-1-carbonyl]hexanoate?
The canonical SMILES for tert-butyl 3-[2-(4-propyl-3H-pyrrol-2-yl)-2,3-dihydroindole-1-carbonyl]hexanoate is CCCC1=CN=C(C2Cc3ccccc3N2C(=O)C(CCC)CC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[2-(4-propyl-3H-pyrrol-2-yl)-2,3-dihydroindole-1-carbonyl]hexanoate?
The InChIKey is WAMDPIQYWTYPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O3/c1-6-10-18-14-21(27-17-18)23-15-19-12-8-9-13-22(19)28(23)25(30)20(11-7-2)16-24(29)31-26(3,4)5/h8-9,12-13,17,20,23H,6-7,10-11,14-16H2,1-5H3.
What are the key properties of tert-butyl 3-[2-(4-propyl-3H-pyrrol-2-yl)-2,3-dihydroindole-1-carbonyl]hexanoate?
tert-butyl 3-[2-(4-propyl-3H-pyrrol-2-yl)-2,3-dihydroindole-1-carbonyl]hexanoate has a molecular weight of 424.59 g/mol, XLogP of 5.62, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(4-propyl-3H-pyrrol-2-yl)-2,3-dihydroindole-1-carbonyl]hexanoate is sourced from PubChem (CID 58433073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).