(2-butylindolizin-3-yl)-[2-(2-butylindolizin-3-yl)-4-[3-(dipropylamino)propyl]phenyl]methanone

C40H51N3O — CID 68521116

IUPAC(2-butylindolizin-3-yl)-[2-(2-butylindolizin-3-yl)-4-[3-(dipropylamino)propyl]phenyl]methanone
SMILESCCCCc1cc2ccccn2c1C(=O)c1ccc(CCCN(CCC)CCC)cc1-c1c(CCCC)cc2ccccn12
InChIInChI=1S/C40H51N3O/c1-5-9-17-32-29-34-19-11-13-26-42(34)38(32)37-28-31(16-15-25-41(23-7-3)24-8-4)21-22-36(37)40(44)39-33(18-10-6-2)30-35-20-12-14-27-43(35)39/h11-14,19-22,26-30H,5-10,15-18,23-25H2,1-4H3
InChIKeySCRJNBVLNWHANF-UHFFFAOYSA-N
MW589.87 g/mol
LogP9.83
Rot. Bonds17

About (2-butylindolizin-3-yl)-[2-(2-butylindolizin-3-yl)-4-[3-(dipropylamino)propyl]phenyl]methanone

(2-butylindolizin-3-yl)-[2-(2-butylindolizin-3-yl)-4-[3-(dipropylamino)propyl]phenyl]methanone (PubChem CID 68521116) has the molecular formula C40H51N3O and a molecular weight of 589.87 g/mol. Its IUPAC name is (2-butylindolizin-3-yl)-[2-(2-butylindolizin-3-yl)-4-[3-(dipropylamino)propyl]phenyl]methanone.

Molecular Properties

Compound Name(2-butylindolizin-3-yl)-[2-(2-butylindolizin-3-yl)-4-[3-(dipropylamino)propyl]phenyl]methanone
PubChem CID68521116
Molecular FormulaC40H51N3O
Molecular Weight589.87 g/mol
Exact Mass589.40
IUPAC Name(2-butylindolizin-3-yl)-[2-(2-butylindolizin-3-yl)-4-[3-(dipropylamino)propyl]phenyl]methanone
SMILESCCCCc1cc2ccccn2c1C(=O)c1ccc(CCCN(CCC)CCC)cc1-c1c(CCCC)cc2ccccn12
InChIInChI=1S/C40H51N3O/c1-5-9-17-32-29-34-19-11-13-26-42(34)38(32)37-28-31(16-15-25-41(23-7-3)24-8-4)21-22-36(37)40(44)39-33(18-10-6-2)30-35-20-12-14-27-43(35)39/h11-14,19-22,26-30H,5-10,15-18,23-25H2,1-4H3
InChIKeySCRJNBVLNWHANF-UHFFFAOYSA-N
XLogP9.83
TPSA29.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.87
LogP ≤ 59.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-butylindolizin-3-yl)-[2-(2-butylindolizin-3-yl)-4-[3-(dipropylamino)propyl]phenyl]methanone?
The IUPAC name of (2-butylindolizin-3-yl)-[2-(2-butylindolizin-3-yl)-4-[3-(dipropylamino)propyl]phenyl]methanone (CID 68521116) is (2-butylindolizin-3-yl)-[2-(2-butylindolizin-3-yl)-4-[3-(dipropylamino)propyl]phenyl]methanone.
What is the SMILES notation for (2-butylindolizin-3-yl)-[2-(2-butylindolizin-3-yl)-4-[3-(dipropylamino)propyl]phenyl]methanone?
The canonical SMILES for (2-butylindolizin-3-yl)-[2-(2-butylindolizin-3-yl)-4-[3-(dipropylamino)propyl]phenyl]methanone is CCCCc1cc2ccccn2c1C(=O)c1ccc(CCCN(CCC)CCC)cc1-c1c(CCCC)cc2ccccn12.
What is the InChIKey of (2-butylindolizin-3-yl)-[2-(2-butylindolizin-3-yl)-4-[3-(dipropylamino)propyl]phenyl]methanone?
The InChIKey is SCRJNBVLNWHANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51N3O/c1-5-9-17-32-29-34-19-11-13-26-42(34)38(32)37-28-31(16-15-25-41(23-7-3)24-8-4)21-22-36(37)40(44)39-33(18-10-6-2)30-35-20-12-14-27-43(35)39/h11-14,19-22,26-30H,5-10,15-18,23-25H2,1-4H3.
What are the key properties of (2-butylindolizin-3-yl)-[2-(2-butylindolizin-3-yl)-4-[3-(dipropylamino)propyl]phenyl]methanone?
(2-butylindolizin-3-yl)-[2-(2-butylindolizin-3-yl)-4-[3-(dipropylamino)propyl]phenyl]methanone has a molecular weight of 589.87 g/mol, XLogP of 9.83, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butylindolizin-3-yl)-[2-(2-butylindolizin-3-yl)-4-[3-(dipropylamino)propyl]phenyl]methanone is sourced from PubChem (CID 68521116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).