(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[7-methyl-3-[(4-propan-2-yloxyphenyl)methyl]indol-1-yl]oxane-3,4,5-triol

C25H31NO6 — CID 59739952

IUPAC(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[7-methyl-3-[(4-propan-2-yloxyphenyl)methyl]indol-1-yl]oxane-3,4,5-triol
SMILESCc1cccc2c(Cc3ccc(OC(C)C)cc3)cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12
InChIInChI=1S/C25H31NO6/c1-14(2)31-18-9-7-16(8-10-18)11-17-12-26(21-15(3)5-4-6-19(17)21)25-24(30)23(29)22(28)20(13-27)32-25/h4-10,12,14,20,22-25,27-30H,11,13H2,1-3H3/t20-,22-,23+,24-,25-/m1/s1
InChIKeyBLQKSFUMNGCZMZ-PRDVQWLOSA-N
MW441.52 g/mol
LogP2.30
Rot. Bonds6

About (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[7-methyl-3-[(4-propan-2-yloxyphenyl)methyl]indol-1-yl]oxane-3,4,5-triol

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[7-methyl-3-[(4-propan-2-yloxyphenyl)methyl]indol-1-yl]oxane-3,4,5-triol (PubChem CID 59739952) has the molecular formula C25H31NO6 and a molecular weight of 441.52 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[7-methyl-3-[(4-propan-2-yloxyphenyl)methyl]indol-1-yl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[7-methyl-3-[(4-propan-2-yloxyphenyl)methyl]indol-1-yl]oxane-3,4,5-triol
PubChem CID59739952
Molecular FormulaC25H31NO6
Molecular Weight441.52 g/mol
Exact Mass441.22
IUPAC Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[7-methyl-3-[(4-propan-2-yloxyphenyl)methyl]indol-1-yl]oxane-3,4,5-triol
SMILESCc1cccc2c(Cc3ccc(OC(C)C)cc3)cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12
InChIInChI=1S/C25H31NO6/c1-14(2)31-18-9-7-16(8-10-18)11-17-12-26(21-15(3)5-4-6-19(17)21)25-24(30)23(29)22(28)20(13-27)32-25/h4-10,12,14,20,22-25,27-30H,11,13H2,1-3H3/t20-,22-,23+,24-,25-/m1/s1
InChIKeyBLQKSFUMNGCZMZ-PRDVQWLOSA-N
XLogP2.30
TPSA104.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[7-methyl-3-[(4-propan-2-yloxyphenyl)methyl]indol-1-yl]oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[7-methyl-3-[(4-propan-2-yloxyphenyl)methyl]indol-1-yl]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[7-methyl-3-[(4-propan-2-yloxyphenyl)methyl]indol-1-yl]oxane-3,4,5-triol (CID 59739952) is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[7-methyl-3-[(4-propan-2-yloxyphenyl)methyl]indol-1-yl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[7-methyl-3-[(4-propan-2-yloxyphenyl)methyl]indol-1-yl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[7-methyl-3-[(4-propan-2-yloxyphenyl)methyl]indol-1-yl]oxane-3,4,5-triol is Cc1cccc2c(Cc3ccc(OC(C)C)cc3)cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12.
What is the InChIKey of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[7-methyl-3-[(4-propan-2-yloxyphenyl)methyl]indol-1-yl]oxane-3,4,5-triol?
The InChIKey is BLQKSFUMNGCZMZ-PRDVQWLOSA-N. The full InChI is InChI=1S/C25H31NO6/c1-14(2)31-18-9-7-16(8-10-18)11-17-12-26(21-15(3)5-4-6-19(17)21)25-24(30)23(29)22(28)20(13-27)32-25/h4-10,12,14,20,22-25,27-30H,11,13H2,1-3H3/t20-,22-,23+,24-,25-/m1/s1.
What are the key properties of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[7-methyl-3-[(4-propan-2-yloxyphenyl)methyl]indol-1-yl]oxane-3,4,5-triol?
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[7-methyl-3-[(4-propan-2-yloxyphenyl)methyl]indol-1-yl]oxane-3,4,5-triol has a molecular weight of 441.52 g/mol, XLogP of 2.30, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[7-methyl-3-[(4-propan-2-yloxyphenyl)methyl]indol-1-yl]oxane-3,4,5-triol is sourced from PubChem (CID 59739952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).