2-[2-(1,2-diphenylindol-3-yl)ethenyl]-1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium perchlorate

C32H28ClN3O4 — CID 57376805

IUPAC2-[2-(1,2-diphenylindol-3-yl)ethenyl]-1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium perchlorate
SMILESC[N+]1=C(C=Cc2c(-c3ccccc3)n(-c3ccccc3)c3ccccc23)C(C)(C)c2cccnc21.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C32H28N3.ClHO4/c1-32(2)27-18-12-22-33-31(27)34(3)29(32)21-20-26-25-17-10-11-19-28(25)35(24-15-8-5-9-16-24)30(26)23-13-6-4-7-14-23;2-1(3,4)5/h4-22H,1-3H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyZPMURFGDZAMKLO-UHFFFAOYSA-M
MW554.05 g/mol
LogP2.66
Rot. Bonds4

About 2-[2-(1,2-diphenylindol-3-yl)ethenyl]-1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium perchlorate

2-[2-(1,2-diphenylindol-3-yl)ethenyl]-1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium perchlorate (PubChem CID 57376805) has the molecular formula C32H28ClN3O4 and a molecular weight of 554.05 g/mol. Its IUPAC name is 2-[2-(1,2-diphenylindol-3-yl)ethenyl]-1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium perchlorate.

Molecular Properties

Compound Name2-[2-(1,2-diphenylindol-3-yl)ethenyl]-1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium perchlorate
PubChem CID57376805
Molecular FormulaC32H28ClN3O4
Molecular Weight554.05 g/mol
Exact Mass553.18
IUPAC Name2-[2-(1,2-diphenylindol-3-yl)ethenyl]-1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium perchlorate
SMILESC[N+]1=C(C=Cc2c(-c3ccccc3)n(-c3ccccc3)c3ccccc23)C(C)(C)c2cccnc21.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C32H28N3.ClHO4/c1-32(2)27-18-12-22-33-31(27)34(3)29(32)21-20-26-25-17-10-11-19-28(25)35(24-15-8-5-9-16-24)30(26)23-13-6-4-7-14-23;2-1(3,4)5/h4-22H,1-3H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyZPMURFGDZAMKLO-UHFFFAOYSA-M
XLogP2.66
TPSA113.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.05
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(1,2-diphenylindol-3-yl)prop-2-enoate
CID 169479953
2-methyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]indol-1-amine
CID 123305330
N-[(1,2-diphenylindol-3-yl)methylideneamino]-N-methylmethanamine
CID 2319936
2-[2-(2,4-diphenylindeno[2,3-b]pyran-9-yl)ethenyl]-1,3,3-trimethylindol-1-ium perchlorate
CID 73449331
methyl 2-[2-[2-(4-chlorophenyl)-1-methylindol-3-yl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylate
CID 53424055
bis(9-ethyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]carbazole);sulfate
CID 57354566
N-[(E)-(1,2-diphenylindol-3-yl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide
CID 146021708
10,10-dimethyl-5-pyrimidin-2-ylindeno[1,2-b]indole
CID 121298587
2-(9,9-dimethylfluoren-2-yl)-3-(1,2-diphenylindol-3-yl)-1-[4-(4-phenylphenyl)phenyl]indole
CID 129085606
N-(2,4-dimethylphenyl)-1-(1,2-diphenylindol-3-yl)methanimine
CID 2307285
3-[6-[(E)-2-(1,2-diphenylindol-3-yl)ethenyl]-4a,8a-dihydronaphthalen-2-yl]-9-(4-phenylquinazolin-2-yl)carbazole
CID 118637647
8,8-dimethyl-10-(9-phenylcarbazol-3-yl)-3,10-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11,13,15-heptaene
CID 144848581

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,2-diphenylindol-3-yl)ethenyl]-1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium perchlorate?
The IUPAC name of 2-[2-(1,2-diphenylindol-3-yl)ethenyl]-1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium perchlorate (CID 57376805) is 2-[2-(1,2-diphenylindol-3-yl)ethenyl]-1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium perchlorate.
What is the SMILES notation for 2-[2-(1,2-diphenylindol-3-yl)ethenyl]-1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium perchlorate?
The canonical SMILES for 2-[2-(1,2-diphenylindol-3-yl)ethenyl]-1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium perchlorate is C[N+]1=C(C=Cc2c(-c3ccccc3)n(-c3ccccc3)c3ccccc23)C(C)(C)c2cccnc21.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 2-[2-(1,2-diphenylindol-3-yl)ethenyl]-1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium perchlorate?
The InChIKey is ZPMURFGDZAMKLO-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H28N3.ClHO4/c1-32(2)27-18-12-22-33-31(27)34(3)29(32)21-20-26-25-17-10-11-19-28(25)35(24-15-8-5-9-16-24)30(26)23-13-6-4-7-14-23;2-1(3,4)5/h4-22H,1-3H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 2-[2-(1,2-diphenylindol-3-yl)ethenyl]-1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium perchlorate?
2-[2-(1,2-diphenylindol-3-yl)ethenyl]-1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium perchlorate has a molecular weight of 554.05 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,2-diphenylindol-3-yl)ethenyl]-1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium perchlorate is sourced from PubChem (CID 57376805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).