6-[3-[(4-ethylphenyl)methyl]indol-1-yl]-2,2-bis(hydroxymethyl)oxane-3,4,5-triol

C24H29NO6 — CID 67074953

IUPAC6-[3-[(4-ethylphenyl)methyl]indol-1-yl]-2,2-bis(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1ccc(Cc2cn(C3OC(CO)(CO)C(O)C(O)C3O)c3ccccc23)cc1
InChIInChI=1S/C24H29NO6/c1-2-15-7-9-16(10-8-15)11-17-12-25(19-6-4-3-5-18(17)19)23-21(29)20(28)22(30)24(13-26,14-27)31-23/h3-10,12,20-23,26-30H,2,11,13-14H2,1H3
InChIKeySVKXXVCFQKWLFZ-UHFFFAOYSA-N
MW427.50 g/mol
LogP1.13
Rot. Bonds6

About 6-[3-[(4-ethylphenyl)methyl]indol-1-yl]-2,2-bis(hydroxymethyl)oxane-3,4,5-triol

6-[3-[(4-ethylphenyl)methyl]indol-1-yl]-2,2-bis(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 67074953) has the molecular formula C24H29NO6 and a molecular weight of 427.50 g/mol. Its IUPAC name is 6-[3-[(4-ethylphenyl)methyl]indol-1-yl]-2,2-bis(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name6-[3-[(4-ethylphenyl)methyl]indol-1-yl]-2,2-bis(hydroxymethyl)oxane-3,4,5-triol
PubChem CID67074953
Molecular FormulaC24H29NO6
Molecular Weight427.50 g/mol
Exact Mass427.20
IUPAC Name6-[3-[(4-ethylphenyl)methyl]indol-1-yl]-2,2-bis(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1ccc(Cc2cn(C3OC(CO)(CO)C(O)C(O)C3O)c3ccccc23)cc1
InChIInChI=1S/C24H29NO6/c1-2-15-7-9-16(10-8-15)11-17-12-25(19-6-4-3-5-18(17)19)23-21(29)20(28)22(30)24(13-26,14-27)31-23/h3-10,12,20-23,26-30H,2,11,13-14H2,1H3
InChIKeySVKXXVCFQKWLFZ-UHFFFAOYSA-N
XLogP1.13
TPSA115.31 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 51.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[(4-ethylphenyl)methyl]indol-1-yl]-2,2-bis(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 6-[3-[(4-ethylphenyl)methyl]indol-1-yl]-2,2-bis(hydroxymethyl)oxane-3,4,5-triol (CID 67074953) is 6-[3-[(4-ethylphenyl)methyl]indol-1-yl]-2,2-bis(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 6-[3-[(4-ethylphenyl)methyl]indol-1-yl]-2,2-bis(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 6-[3-[(4-ethylphenyl)methyl]indol-1-yl]-2,2-bis(hydroxymethyl)oxane-3,4,5-triol is CCc1ccc(Cc2cn(C3OC(CO)(CO)C(O)C(O)C3O)c3ccccc23)cc1.
What is the InChIKey of 6-[3-[(4-ethylphenyl)methyl]indol-1-yl]-2,2-bis(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is SVKXXVCFQKWLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO6/c1-2-15-7-9-16(10-8-15)11-17-12-25(19-6-4-3-5-18(17)19)23-21(29)20(28)22(30)24(13-26,14-27)31-23/h3-10,12,20-23,26-30H,2,11,13-14H2,1H3.
What are the key properties of 6-[3-[(4-ethylphenyl)methyl]indol-1-yl]-2,2-bis(hydroxymethyl)oxane-3,4,5-triol?
6-[3-[(4-ethylphenyl)methyl]indol-1-yl]-2,2-bis(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 427.50 g/mol, XLogP of 1.13, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(4-ethylphenyl)methyl]indol-1-yl]-2,2-bis(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 67074953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).