3-[2-[2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid

C25H27N2O3+ — CID 123548311

IUPAC3-[2-[2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid
SMILESCCN1c2ccc(C=Cc3oc4ccccc4[n+]3CCC(=O)O)cc2C2CCCC21
InChIInChI=1S/C25H26N2O3/c1-2-26-20-8-5-6-18(20)19-16-17(10-12-21(19)26)11-13-24-27(15-14-25(28)29)22-7-3-4-9-23(22)30-24/h3-4,7,9-13,16,18,20H,2,5-6,8,14-15H2,1H3/p+1
InChIKeyZTCHZNGKTLLQOB-UHFFFAOYSA-O
MW403.50 g/mol
LogP4.84
Rot. Bonds6

About 3-[2-[2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid

3-[2-[2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid (PubChem CID 123548311) has the molecular formula C25H27N2O3+ and a molecular weight of 403.50 g/mol. Its IUPAC name is 3-[2-[2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid
PubChem CID123548311
Molecular FormulaC25H27N2O3+
Molecular Weight403.50 g/mol
Exact Mass403.20
IUPAC Name3-[2-[2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid
SMILESCCN1c2ccc(C=Cc3oc4ccccc4[n+]3CCC(=O)O)cc2C2CCCC21
InChIInChI=1S/C25H26N2O3/c1-2-26-20-8-5-6-18(20)19-16-17(10-12-21(19)26)11-13-24-27(15-14-25(28)29)22-7-3-4-9-23(22)30-24/h3-4,7,9-13,16,18,20H,2,5-6,8,14-15H2,1H3/p+1
InChIKeyZTCHZNGKTLLQOB-UHFFFAOYSA-O
XLogP4.84
TPSA57.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid?
The IUPAC name of 3-[2-[2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid (CID 123548311) is 3-[2-[2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid.
What is the SMILES notation for 3-[2-[2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid?
The canonical SMILES for 3-[2-[2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid is CCN1c2ccc(C=Cc3oc4ccccc4[n+]3CCC(=O)O)cc2C2CCCC21.
What is the InChIKey of 3-[2-[2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid?
The InChIKey is ZTCHZNGKTLLQOB-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H26N2O3/c1-2-26-20-8-5-6-18(20)19-16-17(10-12-21(19)26)11-13-24-27(15-14-25(28)29)22-7-3-4-9-23(22)30-24/h3-4,7,9-13,16,18,20H,2,5-6,8,14-15H2,1H3/p+1.
What are the key properties of 3-[2-[2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid?
3-[2-[2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid has a molecular weight of 403.50 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid is sourced from PubChem (CID 123548311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).