1H-indol-2-yl 3,5-dihydroxyhept-6-enoate

C15H17NO4 — CID 23110633

IUPAC1H-indol-2-yl 3,5-dihydroxyhept-6-enoate
SMILESC=CC(O)CC(O)CC(=O)Oc1cc2ccccc2[nH]1
InChIInChI=1S/C15H17NO4/c1-2-11(17)8-12(18)9-15(19)20-14-7-10-5-3-4-6-13(10)16-14/h2-7,11-12,16-18H,1,8-9H2
InChIKeyZJXKGGOZSHBFCW-UHFFFAOYSA-N
MW275.30 g/mol
LogP1.76
Rot. Bonds6

About 1H-indol-2-yl 3,5-dihydroxyhept-6-enoate

1H-indol-2-yl 3,5-dihydroxyhept-6-enoate (PubChem CID 23110633) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 1H-indol-2-yl 3,5-dihydroxyhept-6-enoate.

Molecular Properties

Compound Name1H-indol-2-yl 3,5-dihydroxyhept-6-enoate
PubChem CID23110633
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name1H-indol-2-yl 3,5-dihydroxyhept-6-enoate
SMILESC=CC(O)CC(O)CC(=O)Oc1cc2ccccc2[nH]1
InChIInChI=1S/C15H17NO4/c1-2-11(17)8-12(18)9-15(19)20-14-7-10-5-3-4-6-13(10)16-14/h2-7,11-12,16-18H,1,8-9H2
InChIKeyZJXKGGOZSHBFCW-UHFFFAOYSA-N
XLogP1.76
TPSA82.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1H-indol-2-yl 3,5-dihydroxyhept-6-enoate?
The IUPAC name of 1H-indol-2-yl 3,5-dihydroxyhept-6-enoate (CID 23110633) is 1H-indol-2-yl 3,5-dihydroxyhept-6-enoate.
What is the SMILES notation for 1H-indol-2-yl 3,5-dihydroxyhept-6-enoate?
The canonical SMILES for 1H-indol-2-yl 3,5-dihydroxyhept-6-enoate is C=CC(O)CC(O)CC(=O)Oc1cc2ccccc2[nH]1.
What is the InChIKey of 1H-indol-2-yl 3,5-dihydroxyhept-6-enoate?
The InChIKey is ZJXKGGOZSHBFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-2-11(17)8-12(18)9-15(19)20-14-7-10-5-3-4-6-13(10)16-14/h2-7,11-12,16-18H,1,8-9H2.
What are the key properties of 1H-indol-2-yl 3,5-dihydroxyhept-6-enoate?
1H-indol-2-yl 3,5-dihydroxyhept-6-enoate has a molecular weight of 275.30 g/mol, XLogP of 1.76, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indol-2-yl 3,5-dihydroxyhept-6-enoate is sourced from PubChem (CID 23110633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).