3-[2-[(E)-2-[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propanoic acid

C33H35N2O3+ — CID 58445156

IUPAC3-[2-[(E)-2-[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propanoic acid
SMILESCC1(C)C(/C=C/c2ccc3c(c2)C2CCCC2N3c2ccc(CO)cc2)=[N+](CCC(=O)O)c2ccccc21
InChIInChI=1S/C33H34N2O3/c1-33(2)27-7-3-4-8-30(27)34(19-18-32(37)38)31(33)17-13-22-12-16-29-26(20-22)25-6-5-9-28(25)35(29)24-14-10-23(21-36)11-15-24/h3-4,7-8,10-17,20,25,28,36H,5-6,9,18-19,21H2,1-2H3/p+1
InChIKeyPNWFAFYQLFZXKK-UHFFFAOYSA-O
MW507.65 g/mol
LogP6.53
Rot. Bonds7

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

3-[2-[(E)-2-[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propanoic acid (PubChem CID 58445156) has the molecular formula C33H35N2O3+ and a molecular weight of 507.65 g/mol. Its IUPAC name is 3-[2-[(E)-2-[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(E)-2-[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propanoic acid
PubChem CID58445156
Molecular FormulaC33H35N2O3+
Molecular Weight507.65 g/mol
Exact Mass507.26
IUPAC Name3-[2-[(E)-2-[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propanoic acid
SMILESCC1(C)C(/C=C/c2ccc3c(c2)C2CCCC2N3c2ccc(CO)cc2)=[N+](CCC(=O)O)c2ccccc21
InChIInChI=1S/C33H34N2O3/c1-33(2)27-7-3-4-8-30(27)34(19-18-32(37)38)31(33)17-13-22-12-16-29-26(20-22)25-6-5-9-28(25)35(29)24-14-10-23(21-36)11-15-24/h3-4,7-8,10-17,20,25,28,36H,5-6,9,18-19,21H2,1-2H3/p+1
InChIKeyPNWFAFYQLFZXKK-UHFFFAOYSA-O
XLogP6.53
TPSA63.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.65
LogP ≤ 56.53
H-Bond Donors ≤ 52
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 3-[2-[(E)-2-[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propanoic acid?
The IUPAC name of 3-[2-[(E)-2-[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propanoic acid (CID 58445156) is 3-[2-[(E)-2-[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propanoic acid.
What is the SMILES notation for 3-[2-[(E)-2-[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propanoic acid?
The canonical SMILES for 3-[2-[(E)-2-[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propanoic acid is CC1(C)C(/C=C/c2ccc3c(c2)C2CCCC2N3c2ccc(CO)cc2)=[N+](CCC(=O)O)c2ccccc21.
What is the InChIKey of 3-[2-[(E)-2-[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propanoic acid?
The InChIKey is PNWFAFYQLFZXKK-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H34N2O3/c1-33(2)27-7-3-4-8-30(27)34(19-18-32(37)38)31(33)17-13-22-12-16-29-26(20-22)25-6-5-9-28(25)35(29)24-14-10-23(21-36)11-15-24/h3-4,7-8,10-17,20,25,28,36H,5-6,9,18-19,21H2,1-2H3/p+1.
What are the key properties of 3-[2-[(E)-2-[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propanoic acid?
3-[2-[(E)-2-[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propanoic acid has a molecular weight of 507.65 g/mol, XLogP of 6.53, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(E)-2-[4-[4-(hydroxymethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propanoic acid is sourced from PubChem (CID 58445156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).