(2S,3R,4S,5R)-2-[1-[(4-cyclopropylphenyl)methyl]-7-methylindol-3-yl]oxane-3,4,5-triol

C24H27NO4 — CID 70692891

IUPAC(2S,3R,4S,5R)-2-[1-[(4-cyclopropylphenyl)methyl]-7-methylindol-3-yl]oxane-3,4,5-triol
SMILESCc1cccc2c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)cn(Cc3ccc(C4CC4)cc3)c12
InChIInChI=1S/C24H27NO4/c1-14-3-2-4-18-19(24-23(28)22(27)20(26)13-29-24)12-25(21(14)18)11-15-5-7-16(8-6-15)17-9-10-17/h2-8,12,17,20,22-24,26-28H,9-11,13H2,1H3/t20-,22+,23-,24+/m1/s1
InChIKeyWNUKUQQCJQGENF-ONTLXTELSA-N
MW393.48 g/mol
LogP3.03
Rot. Bonds4

About (2S,3R,4S,5R)-2-[1-[(4-cyclopropylphenyl)methyl]-7-methylindol-3-yl]oxane-3,4,5-triol

(2S,3R,4S,5R)-2-[1-[(4-cyclopropylphenyl)methyl]-7-methylindol-3-yl]oxane-3,4,5-triol (PubChem CID 70692891) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-[1-[(4-cyclopropylphenyl)methyl]-7-methylindol-3-yl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5R)-2-[1-[(4-cyclopropylphenyl)methyl]-7-methylindol-3-yl]oxane-3,4,5-triol
PubChem CID70692891
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Name(2S,3R,4S,5R)-2-[1-[(4-cyclopropylphenyl)methyl]-7-methylindol-3-yl]oxane-3,4,5-triol
SMILESCc1cccc2c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)cn(Cc3ccc(C4CC4)cc3)c12
InChIInChI=1S/C24H27NO4/c1-14-3-2-4-18-19(24-23(28)22(27)20(26)13-29-24)12-25(21(14)18)11-15-5-7-16(8-6-15)17-9-10-17/h2-8,12,17,20,22-24,26-28H,9-11,13H2,1H3/t20-,22+,23-,24+/m1/s1
InChIKeyWNUKUQQCJQGENF-ONTLXTELSA-N
XLogP3.03
TPSA74.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2-[1-[(4-cyclopropylphenyl)methyl]-7-methylindol-3-yl]oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5R)-2-[1-[(4-cyclopropylphenyl)methyl]-7-methylindol-3-yl]oxane-3,4,5-triol (CID 70692891) is (2S,3R,4S,5R)-2-[1-[(4-cyclopropylphenyl)methyl]-7-methylindol-3-yl]oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5R)-2-[1-[(4-cyclopropylphenyl)methyl]-7-methylindol-3-yl]oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5R)-2-[1-[(4-cyclopropylphenyl)methyl]-7-methylindol-3-yl]oxane-3,4,5-triol is Cc1cccc2c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)cn(Cc3ccc(C4CC4)cc3)c12.
What is the InChIKey of (2S,3R,4S,5R)-2-[1-[(4-cyclopropylphenyl)methyl]-7-methylindol-3-yl]oxane-3,4,5-triol?
The InChIKey is WNUKUQQCJQGENF-ONTLXTELSA-N. The full InChI is InChI=1S/C24H27NO4/c1-14-3-2-4-18-19(24-23(28)22(27)20(26)13-29-24)12-25(21(14)18)11-15-5-7-16(8-6-15)17-9-10-17/h2-8,12,17,20,22-24,26-28H,9-11,13H2,1H3/t20-,22+,23-,24+/m1/s1.
What are the key properties of (2S,3R,4S,5R)-2-[1-[(4-cyclopropylphenyl)methyl]-7-methylindol-3-yl]oxane-3,4,5-triol?
(2S,3R,4S,5R)-2-[1-[(4-cyclopropylphenyl)methyl]-7-methylindol-3-yl]oxane-3,4,5-triol has a molecular weight of 393.48 g/mol, XLogP of 3.03, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-2-[1-[(4-cyclopropylphenyl)methyl]-7-methylindol-3-yl]oxane-3,4,5-triol is sourced from PubChem (CID 70692891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).