2-[(2S)-1,1-dimethyl-2H-benzo[cd]indol-1-ium-2-yl]-3-oxo-5-phenylcyclohexen-1-olate

C25H23NO2 — CID 102455669

IUPAC2-[(2S)-1,1-dimethyl-2H-benzo[cd]indol-1-ium-2-yl]-3-oxo-5-phenylcyclohexen-1-olate
SMILESC[N+]1(C)c2cccc3cccc(c23)[C@H]1C1=C([O-])CC(c2ccccc2)CC1=O
InChIInChI=1S/C25H23NO2/c1-26(2)20-13-7-11-17-10-6-12-19(23(17)20)25(26)24-21(27)14-18(15-22(24)28)16-8-4-3-5-9-16/h3-13,18,25H,14-15H2,1-2H3/t25-/m0/s1
InChIKeyYUJQVDUYWMGSDX-VWLOTQADSA-N
MW369.46 g/mol
LogP4.22
Rot. Bonds2

About 2-[(2S)-1,1-dimethyl-2H-benzo[cd]indol-1-ium-2-yl]-3-oxo-5-phenylcyclohexen-1-olate

2-[(2S)-1,1-dimethyl-2H-benzo[cd]indol-1-ium-2-yl]-3-oxo-5-phenylcyclohexen-1-olate (PubChem CID 102455669) has the molecular formula C25H23NO2 and a molecular weight of 369.46 g/mol. Its IUPAC name is 2-[(2S)-1,1-dimethyl-2H-benzo[cd]indol-1-ium-2-yl]-3-oxo-5-phenylcyclohexen-1-olate.

Molecular Properties

Compound Name2-[(2S)-1,1-dimethyl-2H-benzo[cd]indol-1-ium-2-yl]-3-oxo-5-phenylcyclohexen-1-olate
PubChem CID102455669
Molecular FormulaC25H23NO2
Molecular Weight369.46 g/mol
Exact Mass369.17
IUPAC Name2-[(2S)-1,1-dimethyl-2H-benzo[cd]indol-1-ium-2-yl]-3-oxo-5-phenylcyclohexen-1-olate
SMILESC[N+]1(C)c2cccc3cccc(c23)[C@H]1C1=C([O-])CC(c2ccccc2)CC1=O
InChIInChI=1S/C25H23NO2/c1-26(2)20-13-7-11-17-10-6-12-19(23(17)20)25(26)24-21(27)14-18(15-22(24)28)16-8-4-3-5-9-16/h3-13,18,25H,14-15H2,1-2H3/t25-/m0/s1
InChIKeyYUJQVDUYWMGSDX-VWLOTQADSA-N
XLogP4.22
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[(2S)-1,1-dimethyl-2H-benzo[cd]indol-1-ium-2-yl]-3-oxo-5-phenylcyclohexen-1-olate with MolForge

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Related Compounds

2-methylidene-5-phenylcyclohexane-1,3-dione
CID 54567672
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CID 139190110
2,3-bis(hydroxyimino)-5-phenylcyclohexan-1-one
CID 135530271
(6S,9S)-6-naphthalen-1-yl-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7093234
9-[4-(dimethylamino)phenyl]-3,6-diphenyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
CID 46243563
1-(2,3-dimethylphenyl)-4-(2-methylphenyl)-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione
CID 23915283
9-(3,4-dimethoxyphenyl)-10-naphthalen-1-yl-3,6-diphenyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
CID 139234919
2-amino-4-(2,3-dimethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2839557
2-(dimethylaminomethylidene)-5-phenylcyclohexane-1,3-dione
CID 10890110
(6S,9S)-9-(2,3-dimethoxyphenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135676445
(4R,7R)-7-phenyl-4-(2,3,4-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7444228
4-naphthalen-1-yl-7-(3,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17064826

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1,1-dimethyl-2H-benzo[cd]indol-1-ium-2-yl]-3-oxo-5-phenylcyclohexen-1-olate?
The IUPAC name of 2-[(2S)-1,1-dimethyl-2H-benzo[cd]indol-1-ium-2-yl]-3-oxo-5-phenylcyclohexen-1-olate (CID 102455669) is 2-[(2S)-1,1-dimethyl-2H-benzo[cd]indol-1-ium-2-yl]-3-oxo-5-phenylcyclohexen-1-olate.
What is the SMILES notation for 2-[(2S)-1,1-dimethyl-2H-benzo[cd]indol-1-ium-2-yl]-3-oxo-5-phenylcyclohexen-1-olate?
The canonical SMILES for 2-[(2S)-1,1-dimethyl-2H-benzo[cd]indol-1-ium-2-yl]-3-oxo-5-phenylcyclohexen-1-olate is C[N+]1(C)c2cccc3cccc(c23)[C@H]1C1=C([O-])CC(c2ccccc2)CC1=O.
What is the InChIKey of 2-[(2S)-1,1-dimethyl-2H-benzo[cd]indol-1-ium-2-yl]-3-oxo-5-phenylcyclohexen-1-olate?
The InChIKey is YUJQVDUYWMGSDX-VWLOTQADSA-N. The full InChI is InChI=1S/C25H23NO2/c1-26(2)20-13-7-11-17-10-6-12-19(23(17)20)25(26)24-21(27)14-18(15-22(24)28)16-8-4-3-5-9-16/h3-13,18,25H,14-15H2,1-2H3/t25-/m0/s1.
What are the key properties of 2-[(2S)-1,1-dimethyl-2H-benzo[cd]indol-1-ium-2-yl]-3-oxo-5-phenylcyclohexen-1-olate?
2-[(2S)-1,1-dimethyl-2H-benzo[cd]indol-1-ium-2-yl]-3-oxo-5-phenylcyclohexen-1-olate has a molecular weight of 369.46 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1,1-dimethyl-2H-benzo[cd]indol-1-ium-2-yl]-3-oxo-5-phenylcyclohexen-1-olate is sourced from PubChem (CID 102455669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).