1-[5-methyl-7-propan-2-yl-1-[(4-prop-1-en-2-yl-2-pyridinyl)methyl]indol-2-yl]ethanone

C23H26N2O — CID 158280277

IUPAC1-[5-methyl-7-propan-2-yl-1-[(4-prop-1-en-2-yl-2-pyridinyl)methyl]indol-2-yl]ethanone
SMILESC=C(C)c1ccnc(Cn2c(C(C)=O)cc3cc(C)cc(C(C)C)c32)c1
InChIInChI=1S/C23H26N2O/c1-14(2)18-7-8-24-20(11-18)13-25-22(17(6)26)12-19-9-16(5)10-21(15(3)4)23(19)25/h7-12,15H,1,13H2,2-6H3
InChIKeyZQLTVTQRMCMJKY-UHFFFAOYSA-N
MW346.47 g/mol
LogP5.75
Rot. Bonds5

About 1-[5-methyl-7-propan-2-yl-1-[(4-prop-1-en-2-yl-2-pyridinyl)methyl]indol-2-yl]ethanone

1-[5-methyl-7-propan-2-yl-1-[(4-prop-1-en-2-yl-2-pyridinyl)methyl]indol-2-yl]ethanone (PubChem CID 158280277) has the molecular formula C23H26N2O and a molecular weight of 346.47 g/mol. Its IUPAC name is 1-[5-methyl-7-propan-2-yl-1-[(4-prop-1-en-2-yl-2-pyridinyl)methyl]indol-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-methyl-7-propan-2-yl-1-[(4-prop-1-en-2-yl-2-pyridinyl)methyl]indol-2-yl]ethanone
PubChem CID158280277
Molecular FormulaC23H26N2O
Molecular Weight346.47 g/mol
Exact Mass346.20
IUPAC Name1-[5-methyl-7-propan-2-yl-1-[(4-prop-1-en-2-yl-2-pyridinyl)methyl]indol-2-yl]ethanone
SMILESC=C(C)c1ccnc(Cn2c(C(C)=O)cc3cc(C)cc(C(C)C)c32)c1
InChIInChI=1S/C23H26N2O/c1-14(2)18-7-8-24-20(11-18)13-25-22(17(6)26)12-19-9-16(5)10-21(15(3)4)23(19)25/h7-12,15H,1,13H2,2-6H3
InChIKeyZQLTVTQRMCMJKY-UHFFFAOYSA-N
XLogP5.75
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.47
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-methyl-7-propan-2-yl-1-[(4-prop-1-en-2-yl-2-pyridinyl)methyl]indol-2-yl]ethanone?
The IUPAC name of 1-[5-methyl-7-propan-2-yl-1-[(4-prop-1-en-2-yl-2-pyridinyl)methyl]indol-2-yl]ethanone (CID 158280277) is 1-[5-methyl-7-propan-2-yl-1-[(4-prop-1-en-2-yl-2-pyridinyl)methyl]indol-2-yl]ethanone.
What is the SMILES notation for 1-[5-methyl-7-propan-2-yl-1-[(4-prop-1-en-2-yl-2-pyridinyl)methyl]indol-2-yl]ethanone?
The canonical SMILES for 1-[5-methyl-7-propan-2-yl-1-[(4-prop-1-en-2-yl-2-pyridinyl)methyl]indol-2-yl]ethanone is C=C(C)c1ccnc(Cn2c(C(C)=O)cc3cc(C)cc(C(C)C)c32)c1.
What is the InChIKey of 1-[5-methyl-7-propan-2-yl-1-[(4-prop-1-en-2-yl-2-pyridinyl)methyl]indol-2-yl]ethanone?
The InChIKey is ZQLTVTQRMCMJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O/c1-14(2)18-7-8-24-20(11-18)13-25-22(17(6)26)12-19-9-16(5)10-21(15(3)4)23(19)25/h7-12,15H,1,13H2,2-6H3.
What are the key properties of 1-[5-methyl-7-propan-2-yl-1-[(4-prop-1-en-2-yl-2-pyridinyl)methyl]indol-2-yl]ethanone?
1-[5-methyl-7-propan-2-yl-1-[(4-prop-1-en-2-yl-2-pyridinyl)methyl]indol-2-yl]ethanone has a molecular weight of 346.47 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methyl-7-propan-2-yl-1-[(4-prop-1-en-2-yl-2-pyridinyl)methyl]indol-2-yl]ethanone is sourced from PubChem (CID 158280277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).