5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[6-[methyl(propyl)amino]-1H-indol-2-yl]phosphol-2-one

C23H25N2OP — CID 143135818

IUPAC5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[6-[methyl(propyl)amino]-1H-indol-2-yl]phosphol-2-one
SMILESC=C/C=C(\C=C/C)C1=PC(=O)C(c2cc3ccc(N(C)CCC)cc3[nH]2)=C1
InChIInChI=1S/C23H25N2OP/c1-5-8-16(9-6-2)22-15-19(23(26)27-22)21-13-17-10-11-18(14-20(17)24-21)25(4)12-7-3/h5-6,8-11,13-15,24H,1,7,12H2,2-4H3/b9-6-,16-8+
InChIKeyJRJZPLZJYFJTTE-LSYVIMNDSA-N
MW376.44 g/mol
LogP5.74
Rot. Bonds7

About 5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[6-[methyl(propyl)amino]-1H-indol-2-yl]phosphol-2-one

5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[6-[methyl(propyl)amino]-1H-indol-2-yl]phosphol-2-one (PubChem CID 143135818) has the molecular formula C23H25N2OP and a molecular weight of 376.44 g/mol. Its IUPAC name is 5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[6-[methyl(propyl)amino]-1H-indol-2-yl]phosphol-2-one.

Molecular Properties

Compound Name5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[6-[methyl(propyl)amino]-1H-indol-2-yl]phosphol-2-one
PubChem CID143135818
Molecular FormulaC23H25N2OP
Molecular Weight376.44 g/mol
Exact Mass376.17
IUPAC Name5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[6-[methyl(propyl)amino]-1H-indol-2-yl]phosphol-2-one
SMILESC=C/C=C(\C=C/C)C1=PC(=O)C(c2cc3ccc(N(C)CCC)cc3[nH]2)=C1
InChIInChI=1S/C23H25N2OP/c1-5-8-16(9-6-2)22-15-19(23(26)27-22)21-13-17-10-11-18(14-20(17)24-21)25(4)12-7-3/h5-6,8-11,13-15,24H,1,7,12H2,2-4H3/b9-6-,16-8+
InChIKeyJRJZPLZJYFJTTE-LSYVIMNDSA-N
XLogP5.74
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.44
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[6-[methyl(propyl)amino]-1H-indol-2-yl]phosphol-2-one?
The IUPAC name of 5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[6-[methyl(propyl)amino]-1H-indol-2-yl]phosphol-2-one (CID 143135818) is 5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[6-[methyl(propyl)amino]-1H-indol-2-yl]phosphol-2-one.
What is the SMILES notation for 5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[6-[methyl(propyl)amino]-1H-indol-2-yl]phosphol-2-one?
The canonical SMILES for 5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[6-[methyl(propyl)amino]-1H-indol-2-yl]phosphol-2-one is C=C/C=C(\C=C/C)C1=PC(=O)C(c2cc3ccc(N(C)CCC)cc3[nH]2)=C1.
What is the InChIKey of 5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[6-[methyl(propyl)amino]-1H-indol-2-yl]phosphol-2-one?
The InChIKey is JRJZPLZJYFJTTE-LSYVIMNDSA-N. The full InChI is InChI=1S/C23H25N2OP/c1-5-8-16(9-6-2)22-15-19(23(26)27-22)21-13-17-10-11-18(14-20(17)24-21)25(4)12-7-3/h5-6,8-11,13-15,24H,1,7,12H2,2-4H3/b9-6-,16-8+.
What are the key properties of 5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[6-[methyl(propyl)amino]-1H-indol-2-yl]phosphol-2-one?
5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[6-[methyl(propyl)amino]-1H-indol-2-yl]phosphol-2-one has a molecular weight of 376.44 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[6-[methyl(propyl)amino]-1H-indol-2-yl]phosphol-2-one is sourced from PubChem (CID 143135818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).