3-(5-methoxy-1H-indol-3-yl)-1-methylpyrrolidine-2,2,5,5-tetrol

C14H18N2O5 — CID 167471754

IUPAC3-(5-methoxy-1H-indol-3-yl)-1-methylpyrrolidine-2,2,5,5-tetrol
SMILESCOc1ccc2[nH]cc(C3CC(O)(O)N(C)C3(O)O)c2c1
InChIInChI=1S/C14H18N2O5/c1-16-13(17,18)6-11(14(16,19)20)10-7-15-12-4-3-8(21-2)5-9(10)12/h3-5,7,11,15,17-20H,6H2,1-2H3
InChIKeyZYKCXBUPGOUSBU-UHFFFAOYSA-N
MW294.31 g/mol
LogP-0.13
Rot. Bonds2

About 3-(5-methoxy-1H-indol-3-yl)-1-methylpyrrolidine-2,2,5,5-tetrol

3-(5-methoxy-1H-indol-3-yl)-1-methylpyrrolidine-2,2,5,5-tetrol (PubChem CID 167471754) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 3-(5-methoxy-1H-indol-3-yl)-1-methylpyrrolidine-2,2,5,5-tetrol.

Molecular Properties

Compound Name3-(5-methoxy-1H-indol-3-yl)-1-methylpyrrolidine-2,2,5,5-tetrol
PubChem CID167471754
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name3-(5-methoxy-1H-indol-3-yl)-1-methylpyrrolidine-2,2,5,5-tetrol
SMILESCOc1ccc2[nH]cc(C3CC(O)(O)N(C)C3(O)O)c2c1
InChIInChI=1S/C14H18N2O5/c1-16-13(17,18)6-11(14(16,19)20)10-7-15-12-4-3-8(21-2)5-9(10)12/h3-5,7,11,15,17-20H,6H2,1-2H3
InChIKeyZYKCXBUPGOUSBU-UHFFFAOYSA-N
XLogP-0.13
TPSA109.18 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 5-0.13
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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Related Compounds

3,6-bis(5-methoxy-1H-indol-3-yl)-1,4-dimethylpiperazine-2,5-dione
CID 134818183
3-[(2S)-azetidin-2-yl]-5-methoxy-1H-indole
CID 171196660
2-(5-methoxy-1H-indol-3-yl)-5,5-dimethylcyclohexane-1,3-dione
CID 68647559
5-methoxy-3-(5-methoxy-2,3-dihydro-1H-indol-2-yl)-1H-indole
CID 15254976
5-methoxy-3-(1-propan-2-ylpiperidin-4-yl)-1H-indole
CID 47538804
4-(5-methoxy-1H-indol-3-yl)cyclohexane-1-carboxylic acid
CID 83788644
5-[4-(5-methoxy-1H-indol-3-yl)piperidine-1-carbonyl]thiophene-2-carboxylic acid
CID 167745823
(4-hydroxycyclohexyl)-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]methanone
CID 126767282
cyclohexyl-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]methanone
CID 113087522
tert-butyl 4-(5-methoxy-1H-indol-3-yl)piperidine-1-carboxylate
CID 45480277
[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 113087534
3-[2-(2,4-dimethylazetidin-1-yl)ethyl]-5-methoxy-1H-indole
CID 170277434

Frequently Asked Questions

What is the IUPAC name of 3-(5-methoxy-1H-indol-3-yl)-1-methylpyrrolidine-2,2,5,5-tetrol?
The IUPAC name of 3-(5-methoxy-1H-indol-3-yl)-1-methylpyrrolidine-2,2,5,5-tetrol (CID 167471754) is 3-(5-methoxy-1H-indol-3-yl)-1-methylpyrrolidine-2,2,5,5-tetrol.
What is the SMILES notation for 3-(5-methoxy-1H-indol-3-yl)-1-methylpyrrolidine-2,2,5,5-tetrol?
The canonical SMILES for 3-(5-methoxy-1H-indol-3-yl)-1-methylpyrrolidine-2,2,5,5-tetrol is COc1ccc2[nH]cc(C3CC(O)(O)N(C)C3(O)O)c2c1.
What is the InChIKey of 3-(5-methoxy-1H-indol-3-yl)-1-methylpyrrolidine-2,2,5,5-tetrol?
The InChIKey is ZYKCXBUPGOUSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-16-13(17,18)6-11(14(16,19)20)10-7-15-12-4-3-8(21-2)5-9(10)12/h3-5,7,11,15,17-20H,6H2,1-2H3.
What are the key properties of 3-(5-methoxy-1H-indol-3-yl)-1-methylpyrrolidine-2,2,5,5-tetrol?
3-(5-methoxy-1H-indol-3-yl)-1-methylpyrrolidine-2,2,5,5-tetrol has a molecular weight of 294.31 g/mol, XLogP of -0.13, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methoxy-1H-indol-3-yl)-1-methylpyrrolidine-2,2,5,5-tetrol is sourced from PubChem (CID 167471754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).