2-(1,2,3,3a,4,10-hexahydroindolizino[6,7-b]indol-9-yl)acetic acid

C16H18N2O2 — CID 58449984

IUPAC2-(1,2,3,3a,4,10-hexahydroindolizino[6,7-b]indol-9-yl)acetic acid
SMILESO=C(O)Cn1c2c(c3ccccc31)CC1CCCN1C2
InChIInChI=1S/C16H18N2O2/c19-16(20)10-18-14-6-2-1-5-12(14)13-8-11-4-3-7-17(11)9-15(13)18/h1-2,5-6,11H,3-4,7-10H2,(H,19,20)
InChIKeyXDGAXRZVBKUVKG-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.25
Rot. Bonds2

About 2-(1,2,3,3a,4,10-hexahydroindolizino[6,7-b]indol-9-yl)acetic acid

2-(1,2,3,3a,4,10-hexahydroindolizino[6,7-b]indol-9-yl)acetic acid (PubChem CID 58449984) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 2-(1,2,3,3a,4,10-hexahydroindolizino[6,7-b]indol-9-yl)acetic acid.

Molecular Properties

Compound Name2-(1,2,3,3a,4,10-hexahydroindolizino[6,7-b]indol-9-yl)acetic acid
PubChem CID58449984
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name2-(1,2,3,3a,4,10-hexahydroindolizino[6,7-b]indol-9-yl)acetic acid
SMILESO=C(O)Cn1c2c(c3ccccc31)CC1CCCN1C2
InChIInChI=1S/C16H18N2O2/c19-16(20)10-18-14-6-2-1-5-12(14)13-8-11-4-3-7-17(11)9-15(13)18/h1-2,5-6,11H,3-4,7-10H2,(H,19,20)
InChIKeyXDGAXRZVBKUVKG-UHFFFAOYSA-N
XLogP2.25
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,3a,4,10-hexahydroindolizino[6,7-b]indol-9-yl)acetic acid?
The IUPAC name of 2-(1,2,3,3a,4,10-hexahydroindolizino[6,7-b]indol-9-yl)acetic acid (CID 58449984) is 2-(1,2,3,3a,4,10-hexahydroindolizino[6,7-b]indol-9-yl)acetic acid.
What is the SMILES notation for 2-(1,2,3,3a,4,10-hexahydroindolizino[6,7-b]indol-9-yl)acetic acid?
The canonical SMILES for 2-(1,2,3,3a,4,10-hexahydroindolizino[6,7-b]indol-9-yl)acetic acid is O=C(O)Cn1c2c(c3ccccc31)CC1CCCN1C2.
What is the InChIKey of 2-(1,2,3,3a,4,10-hexahydroindolizino[6,7-b]indol-9-yl)acetic acid?
The InChIKey is XDGAXRZVBKUVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c19-16(20)10-18-14-6-2-1-5-12(14)13-8-11-4-3-7-17(11)9-15(13)18/h1-2,5-6,11H,3-4,7-10H2,(H,19,20).
What are the key properties of 2-(1,2,3,3a,4,10-hexahydroindolizino[6,7-b]indol-9-yl)acetic acid?
2-(1,2,3,3a,4,10-hexahydroindolizino[6,7-b]indol-9-yl)acetic acid has a molecular weight of 270.33 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3,3a,4,10-hexahydroindolizino[6,7-b]indol-9-yl)acetic acid is sourced from PubChem (CID 58449984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).