3-[2-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-2-ylidene]ethylidene]-4-oxocyclohexa-1,5-diene-1-carbonitrilium

C25H31N3O+2 — CID 102050470

IUPAC3-[2-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-2-ylidene]ethylidene]-4-oxocyclohexa-1,5-diene-1-carbonitrilium
SMILESCC1(C)C(=CC=C2C=C(C#[NH+])C=CC2=O)N(CCC[N+](C)(C)C)c2ccccc21
InChIInChI=1S/C25H30N3O/c1-25(2)21-9-6-7-10-22(21)27(15-8-16-28(3,4)5)24(25)14-12-20-17-19(18-26)11-13-23(20)29/h6-7,9-14,17H,8,15-16H2,1-5H3/q+1/p+1
InChIKeyNONWBDGJHUVTKT-UHFFFAOYSA-O
MW389.54 g/mol
LogP2.53
Rot. Bonds5

About 3-[2-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-2-ylidene]ethylidene]-4-oxocyclohexa-1,5-diene-1-carbonitrilium

3-[2-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-2-ylidene]ethylidene]-4-oxocyclohexa-1,5-diene-1-carbonitrilium (PubChem CID 102050470) has the molecular formula C25H31N3O+2 and a molecular weight of 389.54 g/mol. Its IUPAC name is 3-[2-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-2-ylidene]ethylidene]-4-oxocyclohexa-1,5-diene-1-carbonitrilium.

Molecular Properties

Compound Name3-[2-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-2-ylidene]ethylidene]-4-oxocyclohexa-1,5-diene-1-carbonitrilium
PubChem CID102050470
Molecular FormulaC25H31N3O+2
Molecular Weight389.54 g/mol
Exact Mass389.25
IUPAC Name3-[2-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-2-ylidene]ethylidene]-4-oxocyclohexa-1,5-diene-1-carbonitrilium
SMILESCC1(C)C(=CC=C2C=C(C#[NH+])C=CC2=O)N(CCC[N+](C)(C)C)c2ccccc21
InChIInChI=1S/C25H30N3O/c1-25(2)21-9-6-7-10-22(21)27(15-8-16-28(3,4)5)24(25)14-12-20-17-19(18-26)11-13-23(20)29/h6-7,9-14,17H,8,15-16H2,1-5H3/q+1/p+1
InChIKeyNONWBDGJHUVTKT-UHFFFAOYSA-O
XLogP2.53
TPSA44.11 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

6-[(2E)-3,3-dimethyl-2-[(2Z)-2-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)ethylidene]indol-1-yl]hexyl-trimethylazanium
CID 177483210
(6Z)-4-nitro-6-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one
CID 15434353
(6E)-4-nitro-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one
CID 59427155
(6Z)-4-hydroxy-6-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one
CID 177433367
4-[(2Z)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one
CID 177410976
3-[(2E)-2-[(E)-3-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium
CID 66572098
3-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]-2H-indol-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium
CID 158490908
[(2E,5E)-2,5-bis[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium
CID 59429078
N-hydroxy-4-[2-[1-[4-[2-[2-[4-[hydroxy(oxido)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butyl]-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-imine oxide
CID 89370546
3-[(2E)-2-[(2E)-2-[2-anilino-3-[(E)-2-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium
CID 122534681
8-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione
CID 123956019
4-[2-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]-6-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-2-ylidene]hex-4-enoate
CID 159286039

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-2-ylidene]ethylidene]-4-oxocyclohexa-1,5-diene-1-carbonitrilium?
The IUPAC name of 3-[2-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-2-ylidene]ethylidene]-4-oxocyclohexa-1,5-diene-1-carbonitrilium (CID 102050470) is 3-[2-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-2-ylidene]ethylidene]-4-oxocyclohexa-1,5-diene-1-carbonitrilium.
What is the SMILES notation for 3-[2-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-2-ylidene]ethylidene]-4-oxocyclohexa-1,5-diene-1-carbonitrilium?
The canonical SMILES for 3-[2-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-2-ylidene]ethylidene]-4-oxocyclohexa-1,5-diene-1-carbonitrilium is CC1(C)C(=CC=C2C=C(C#[NH+])C=CC2=O)N(CCC[N+](C)(C)C)c2ccccc21.
What is the InChIKey of 3-[2-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-2-ylidene]ethylidene]-4-oxocyclohexa-1,5-diene-1-carbonitrilium?
The InChIKey is NONWBDGJHUVTKT-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H30N3O/c1-25(2)21-9-6-7-10-22(21)27(15-8-16-28(3,4)5)24(25)14-12-20-17-19(18-26)11-13-23(20)29/h6-7,9-14,17H,8,15-16H2,1-5H3/q+1/p+1.
What are the key properties of 3-[2-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-2-ylidene]ethylidene]-4-oxocyclohexa-1,5-diene-1-carbonitrilium?
3-[2-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-2-ylidene]ethylidene]-4-oxocyclohexa-1,5-diene-1-carbonitrilium has a molecular weight of 389.54 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-2-ylidene]ethylidene]-4-oxocyclohexa-1,5-diene-1-carbonitrilium is sourced from PubChem (CID 102050470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).