[3-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]oxymethanetriol

C16H22N2O5 — CID 171079943

IUPAC[3-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]oxymethanetriol
SMILESOCC1CCCN1CCc1c[nH]c2ccc(OC(O)(O)O)cc12
InChIInChI=1S/C16H22N2O5/c19-10-12-2-1-6-18(12)7-5-11-9-17-15-4-3-13(8-14(11)15)23-16(20,21)22/h3-4,8-9,12,17,19-22H,1-2,5-7,10H2
InChIKeyAZMMNXJXONLRLQ-UHFFFAOYSA-N
MW322.36 g/mol
LogP0.13
Rot. Bonds6

About [3-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]oxymethanetriol

[3-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]oxymethanetriol (PubChem CID 171079943) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is [3-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]oxymethanetriol.

Molecular Properties

Compound Name[3-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]oxymethanetriol
PubChem CID171079943
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Name[3-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]oxymethanetriol
SMILESOCC1CCCN1CCc1c[nH]c2ccc(OC(O)(O)O)cc12
InChIInChI=1S/C16H22N2O5/c19-10-12-2-1-6-18(12)7-5-11-9-17-15-4-3-13(8-14(11)15)23-16(20,21)22/h3-4,8-9,12,17,19-22H,1-2,5-7,10H2
InChIKeyAZMMNXJXONLRLQ-UHFFFAOYSA-N
XLogP0.13
TPSA109.18 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 50.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]oxymethanetriol?
The IUPAC name of [3-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]oxymethanetriol (CID 171079943) is [3-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]oxymethanetriol.
What is the SMILES notation for [3-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]oxymethanetriol?
The canonical SMILES for [3-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]oxymethanetriol is OCC1CCCN1CCc1c[nH]c2ccc(OC(O)(O)O)cc12.
What is the InChIKey of [3-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]oxymethanetriol?
The InChIKey is AZMMNXJXONLRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5/c19-10-12-2-1-6-18(12)7-5-11-9-17-15-4-3-13(8-14(11)15)23-16(20,21)22/h3-4,8-9,12,17,19-22H,1-2,5-7,10H2.
What are the key properties of [3-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]oxymethanetriol?
[3-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]oxymethanetriol has a molecular weight of 322.36 g/mol, XLogP of 0.13, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]oxymethanetriol is sourced from PubChem (CID 171079943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).