(2S,3R,4S,5R)-2-[1-[(4-propylphenyl)methyl]indol-3-yl]oxane-3,4,5-triol

C23H27NO4 — CID 70690752

IUPAC(2S,3R,4S,5R)-2-[1-[(4-propylphenyl)methyl]indol-3-yl]oxane-3,4,5-triol
SMILESCCCc1ccc(Cn2cc([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c3ccccc32)cc1
InChIInChI=1S/C23H27NO4/c1-2-5-15-8-10-16(11-9-15)12-24-13-18(17-6-3-4-7-19(17)24)23-22(27)21(26)20(25)14-28-23/h3-4,6-11,13,20-23,25-27H,2,5,12,14H2,1H3/t20-,21+,22-,23+/m1/s1
InChIKeyCWTQWNARRLXXPF-ACESQOTJSA-N
MW381.47 g/mol
LogP2.80
Rot. Bonds5

About (2S,3R,4S,5R)-2-[1-[(4-propylphenyl)methyl]indol-3-yl]oxane-3,4,5-triol

(2S,3R,4S,5R)-2-[1-[(4-propylphenyl)methyl]indol-3-yl]oxane-3,4,5-triol (PubChem CID 70690752) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-[1-[(4-propylphenyl)methyl]indol-3-yl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5R)-2-[1-[(4-propylphenyl)methyl]indol-3-yl]oxane-3,4,5-triol
PubChem CID70690752
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name(2S,3R,4S,5R)-2-[1-[(4-propylphenyl)methyl]indol-3-yl]oxane-3,4,5-triol
SMILESCCCc1ccc(Cn2cc([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c3ccccc32)cc1
InChIInChI=1S/C23H27NO4/c1-2-5-15-8-10-16(11-9-15)12-24-13-18(17-6-3-4-7-19(17)24)23-22(27)21(26)20(25)14-28-23/h3-4,6-11,13,20-23,25-27H,2,5,12,14H2,1H3/t20-,21+,22-,23+/m1/s1
InChIKeyCWTQWNARRLXXPF-ACESQOTJSA-N
XLogP2.80
TPSA74.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 52.80
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-propylphenyl)methyl]indol-3-yl]oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5R)-2-[1-[(4-propylphenyl)methyl]indol-3-yl]oxane-3,4,5-triol (CID 70690752) is (2S,3R,4S,5R)-2-[1-[(4-propylphenyl)methyl]indol-3-yl]oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5R)-2-[1-[(4-propylphenyl)methyl]indol-3-yl]oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5R)-2-[1-[(4-propylphenyl)methyl]indol-3-yl]oxane-3,4,5-triol is CCCc1ccc(Cn2cc([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c3ccccc32)cc1.
What is the InChIKey of (2S,3R,4S,5R)-2-[1-[(4-propylphenyl)methyl]indol-3-yl]oxane-3,4,5-triol?
The InChIKey is CWTQWNARRLXXPF-ACESQOTJSA-N. The full InChI is InChI=1S/C23H27NO4/c1-2-5-15-8-10-16(11-9-15)12-24-13-18(17-6-3-4-7-19(17)24)23-22(27)21(26)20(25)14-28-23/h3-4,6-11,13,20-23,25-27H,2,5,12,14H2,1H3/t20-,21+,22-,23+/m1/s1.
What are the key properties of (2S,3R,4S,5R)-2-[1-[(4-propylphenyl)methyl]indol-3-yl]oxane-3,4,5-triol?
(2S,3R,4S,5R)-2-[1-[(4-propylphenyl)methyl]indol-3-yl]oxane-3,4,5-triol has a molecular weight of 381.47 g/mol, XLogP of 2.80, 5 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-propylphenyl)methyl]indol-3-yl]oxane-3,4,5-triol is sourced from PubChem (CID 70690752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).