2-[2-[2-(4-acetyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-3-ethylbenzimidazol-1-ium-1-yl]acetic acid

C26H28N3O3+ — CID 76790760

IUPAC2-[2-[2-(4-acetyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-3-ethylbenzimidazol-1-ium-1-yl]acetic acid
SMILESCCn1c(C=Cc2ccc3c(c2)C2CCCC2N3C(C)=O)[n+](CC(=O)O)c2ccccc21
InChIInChI=1S/C26H27N3O3/c1-3-27-23-8-4-5-9-24(23)28(16-26(31)32)25(27)14-12-18-11-13-22-20(15-18)19-7-6-10-21(19)29(22)17(2)30/h4-5,8-9,11-15,19,21H,3,6-7,10,16H2,1-2H3/p+1
InChIKeyWFXOLZOCQMJBCZ-UHFFFAOYSA-O
MW430.53 g/mol
LogP4.21
Rot. Bonds5

About 2-[2-[2-(4-acetyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-3-ethylbenzimidazol-1-ium-1-yl]acetic acid

2-[2-[2-(4-acetyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-3-ethylbenzimidazol-1-ium-1-yl]acetic acid (PubChem CID 76790760) has the molecular formula C26H28N3O3+ and a molecular weight of 430.53 g/mol. Its IUPAC name is 2-[2-[2-(4-acetyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-3-ethylbenzimidazol-1-ium-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-(4-acetyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-3-ethylbenzimidazol-1-ium-1-yl]acetic acid
PubChem CID76790760
Molecular FormulaC26H28N3O3+
Molecular Weight430.53 g/mol
Exact Mass430.21
IUPAC Name2-[2-[2-(4-acetyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-3-ethylbenzimidazol-1-ium-1-yl]acetic acid
SMILESCCn1c(C=Cc2ccc3c(c2)C2CCCC2N3C(C)=O)[n+](CC(=O)O)c2ccccc21
InChIInChI=1S/C26H27N3O3/c1-3-27-23-8-4-5-9-24(23)28(16-26(31)32)25(27)14-12-18-11-13-22-20(15-18)19-7-6-10-21(19)29(22)17(2)30/h4-5,8-9,11-15,19,21H,3,6-7,10,16H2,1-2H3/p+1
InChIKeyWFXOLZOCQMJBCZ-UHFFFAOYSA-O
XLogP4.21
TPSA66.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-acetyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-3-ethylbenzimidazol-1-ium-1-yl]acetic acid?
The IUPAC name of 2-[2-[2-(4-acetyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-3-ethylbenzimidazol-1-ium-1-yl]acetic acid (CID 76790760) is 2-[2-[2-(4-acetyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-3-ethylbenzimidazol-1-ium-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[2-(4-acetyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-3-ethylbenzimidazol-1-ium-1-yl]acetic acid?
The canonical SMILES for 2-[2-[2-(4-acetyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-3-ethylbenzimidazol-1-ium-1-yl]acetic acid is CCn1c(C=Cc2ccc3c(c2)C2CCCC2N3C(C)=O)[n+](CC(=O)O)c2ccccc21.
What is the InChIKey of 2-[2-[2-(4-acetyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-3-ethylbenzimidazol-1-ium-1-yl]acetic acid?
The InChIKey is WFXOLZOCQMJBCZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H27N3O3/c1-3-27-23-8-4-5-9-24(23)28(16-26(31)32)25(27)14-12-18-11-13-22-20(15-18)19-7-6-10-21(19)29(22)17(2)30/h4-5,8-9,11-15,19,21H,3,6-7,10,16H2,1-2H3/p+1.
What are the key properties of 2-[2-[2-(4-acetyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-3-ethylbenzimidazol-1-ium-1-yl]acetic acid?
2-[2-[2-(4-acetyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-3-ethylbenzimidazol-1-ium-1-yl]acetic acid has a molecular weight of 430.53 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-acetyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-3-ethylbenzimidazol-1-ium-1-yl]acetic acid is sourced from PubChem (CID 76790760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).