(E)-1-(2-phenyl-2,3-dihydroindol-1-yl)-10-pyridin-1-ium-3-yldec-9-ene-1,8-dione;(E)-1-(2-phenyl-2,3-dihydroindol-1-yl)-10-pyridin-3-yldec-9-ene-1,8-dione;chloride

C58H61ClN4O4 — CID 160912865

IUPAC(E)-1-(2-phenyl-2,3-dihydroindol-1-yl)-10-pyridin-1-ium-3-yldec-9-ene-1,8-dione;(E)-1-(2-phenyl-2,3-dihydroindol-1-yl)-10-pyridin-3-yldec-9-ene-1,8-dione;chloride
SMILESO=C(/C=C/c1ccc[nH+]c1)CCCCCCC(=O)N1c2ccccc2CC1c1ccccc1.O=C(/C=C/c1cccnc1)CCCCCCC(=O)N1c2ccccc2CC1c1ccccc1.[Cl-]
InChIInChI=1S/2C29H30N2O2.ClH/c2*32-26(19-18-23-11-10-20-30-22-23)15-6-1-2-7-17-29(33)31-27-16-9-8-14-25(27)21-28(31)24-12-4-3-5-13-24;/h2*3-5,8-14,16,18-20,22,28H,1-2,6-7,15,17,21H2;1H/b2*19-18+;
InChIKeyJEWHJMLDTCHVLW-VFUQPONKSA-N
MW913.60 g/mol
LogP9.09
Rot. Bonds20

About (E)-1-(2-phenyl-2,3-dihydroindol-1-yl)-10-pyridin-1-ium-3-yldec-9-ene-1,8-dione;(E)-1-(2-phenyl-2,3-dihydroindol-1-yl)-10-pyridin-3-yldec-9-ene-1,8-dione;chloride

(E)-1-(2-phenyl-2,3-dihydroindol-1-yl)-10-pyridin-1-ium-3-yldec-9-ene-1,8-dione;(E)-1-(2-phenyl-2,3-dihydroindol-1-yl)-10-pyridin-3-yldec-9-ene-1,8-dione;chloride (PubChem CID 160912865) has the molecular formula C58H61ClN4O4 and a molecular weight of 913.60 g/mol. Its IUPAC name is (E)-1-(2-phenyl-2,3-dihydroindol-1-yl)-10-pyridin-1-ium-3-yldec-9-ene-1,8-dione;(E)-1-(2-phenyl-2,3-dihydroindol-1-yl)-10-pyridin-3-yldec-9-ene-1,8-dione;chloride.

Molecular Properties

Compound Name(E)-1-(2-phenyl-2,3-dihydroindol-1-yl)-10-pyridin-1-ium-3-yldec-9-ene-1,8-dione;(E)-1-(2-phenyl-2,3-dihydroindol-1-yl)-10-pyridin-3-yldec-9-ene-1,8-dione;chloride
PubChem CID160912865
Molecular FormulaC58H61ClN4O4
Molecular Weight913.60 g/mol
Exact Mass912.44
IUPAC Name(E)-1-(2-phenyl-2,3-dihydroindol-1-yl)-10-pyridin-1-ium-3-yldec-9-ene-1,8-dione;(E)-1-(2-phenyl-2,3-dihydroindol-1-yl)-10-pyridin-3-yldec-9-ene-1,8-dione;chloride
SMILESO=C(/C=C/c1ccc[nH+]c1)CCCCCCC(=O)N1c2ccccc2CC1c1ccccc1.O=C(/C=C/c1cccnc1)CCCCCCC(=O)N1c2ccccc2CC1c1ccccc1.[Cl-]
InChIInChI=1S/2C29H30N2O2.ClH/c2*32-26(19-18-23-11-10-20-30-22-23)15-6-1-2-7-17-29(33)31-27-16-9-8-14-25(27)21-28(31)24-12-4-3-5-13-24;/h2*3-5,8-14,16,18-20,22,28H,1-2,6-7,15,17,21H2;1H/b2*19-18+;
InChIKeyJEWHJMLDTCHVLW-VFUQPONKSA-N
XLogP9.09
TPSA101.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.60
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-(2-phenyl-2,3-dihydroindol-1-yl)-10-pyridin-1-ium-3-yldec-9-ene-1,8-dione;(E)-1-(2-phenyl-2,3-dihydroindol-1-yl)-10-pyridin-3-yldec-9-ene-1,8-dione;chloride with MolForge

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Related Compounds

(E)-1-(2-phenyl-2,3-dihydroindol-1-yl)-10-pyridin-3-yldec-9-ene-1,8-dione
CID 157412830
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CID 70109374
1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-pyridin-3-ylprop-2-en-1-one;oxalic acid
CID 160858708
(E)-10-(2-phenylpyrrolo[2,3-b]pyridin-1-yl)-1-pyridin-3-yldec-1-en-3-one
CID 158341711
1-heptanoyl-2,3-dihydroindole-2-carboxylic acid
CID 43359818
1-(3-methyl-2-phenylazetidin-1-yl)-3-pyridin-3-ylprop-2-en-1-one
CID 71993670
(E)-3-pyridin-1-ium-3-ylprop-2-enoic acid
CID 173424444
(2S)-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydroindole-2-carboxylic acid
CID 10108440
1-(2-methyl-2,3-dihydroindol-1-yl)-3-pyridin-3-yloxypropan-1-one
CID 110863873
(E)-7-pyridin-3-ylhept-6-enoic acid
CID 13417279
7-(3-pyridin-3-ylprop-2-enoylamino)heptanoic acid
CID 74872321
(Z)-1-phenyltetradec-1-en-3-one
CID 98536945

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-phenyl-2,3-dihydroindol-1-yl)-10-pyridin-1-ium-3-yldec-9-ene-1,8-dione;(E)-1-(2-phenyl-2,3-dihydroindol-1-yl)-10-pyridin-3-yldec-9-ene-1,8-dione;chloride?
The IUPAC name of (E)-1-(2-phenyl-2,3-dihydroindol-1-yl)-10-pyridin-1-ium-3-yldec-9-ene-1,8-dione;(E)-1-(2-phenyl-2,3-dihydroindol-1-yl)-10-pyridin-3-yldec-9-ene-1,8-dione;chloride (CID 160912865) is (E)-1-(2-phenyl-2,3-dihydroindol-1-yl)-10-pyridin-1-ium-3-yldec-9-ene-1,8-dione;(E)-1-(2-phenyl-2,3-dihydroindol-1-yl)-10-pyridin-3-yldec-9-ene-1,8-dione;chloride.
What is the SMILES notation for (E)-1-(2-phenyl-2,3-dihydroindol-1-yl)-10-pyridin-1-ium-3-yldec-9-ene-1,8-dione;(E)-1-(2-phenyl-2,3-dihydroindol-1-yl)-10-pyridin-3-yldec-9-ene-1,8-dione;chloride?
The canonical SMILES for (E)-1-(2-phenyl-2,3-dihydroindol-1-yl)-10-pyridin-1-ium-3-yldec-9-ene-1,8-dione;(E)-1-(2-phenyl-2,3-dihydroindol-1-yl)-10-pyridin-3-yldec-9-ene-1,8-dione;chloride is O=C(/C=C/c1ccc[nH+]c1)CCCCCCC(=O)N1c2ccccc2CC1c1ccccc1.O=C(/C=C/c1cccnc1)CCCCCCC(=O)N1c2ccccc2CC1c1ccccc1.[Cl-].
What is the InChIKey of (E)-1-(2-phenyl-2,3-dihydroindol-1-yl)-10-pyridin-1-ium-3-yldec-9-ene-1,8-dione;(E)-1-(2-phenyl-2,3-dihydroindol-1-yl)-10-pyridin-3-yldec-9-ene-1,8-dione;chloride?
The InChIKey is JEWHJMLDTCHVLW-VFUQPONKSA-N. The full InChI is InChI=1S/2C29H30N2O2.ClH/c2*32-26(19-18-23-11-10-20-30-22-23)15-6-1-2-7-17-29(33)31-27-16-9-8-14-25(27)21-28(31)24-12-4-3-5-13-24;/h2*3-5,8-14,16,18-20,22,28H,1-2,6-7,15,17,21H2;1H/b2*19-18+;.
What are the key properties of (E)-1-(2-phenyl-2,3-dihydroindol-1-yl)-10-pyridin-1-ium-3-yldec-9-ene-1,8-dione;(E)-1-(2-phenyl-2,3-dihydroindol-1-yl)-10-pyridin-3-yldec-9-ene-1,8-dione;chloride?
(E)-1-(2-phenyl-2,3-dihydroindol-1-yl)-10-pyridin-1-ium-3-yldec-9-ene-1,8-dione;(E)-1-(2-phenyl-2,3-dihydroindol-1-yl)-10-pyridin-3-yldec-9-ene-1,8-dione;chloride has a molecular weight of 913.60 g/mol, XLogP of 9.09, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-phenyl-2,3-dihydroindol-1-yl)-10-pyridin-1-ium-3-yldec-9-ene-1,8-dione;(E)-1-(2-phenyl-2,3-dihydroindol-1-yl)-10-pyridin-3-yldec-9-ene-1,8-dione;chloride is sourced from PubChem (CID 160912865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).