(2R,3R,4S,5R)-2-[4-chloro-3-[[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]methyl]indol-1-yl]oxane-3,4,5-triol

C26H32ClNO7 — CID 50993790

IUPAC(2R,3R,4S,5R)-2-[4-chloro-3-[[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]methyl]indol-1-yl]oxane-3,4,5-triol
SMILESCCOCCOCCOc1ccc(Cc2cn([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c3cccc(Cl)c23)cc1
InChIInChI=1S/C26H32ClNO7/c1-2-32-10-11-33-12-13-34-19-8-6-17(7-9-19)14-18-15-28(21-5-3-4-20(27)23(18)21)26-25(31)24(30)22(29)16-35-26/h3-9,15,22,24-26,29-31H,2,10-14,16H2,1H3/t22-,24+,25-,26-/m1/s1
InChIKeySFEVCRSRCCGAEL-BIGMCNFVSA-N
MW506.00 g/mol
LogP2.93
Rot. Bonds11

About (2R,3R,4S,5R)-2-[4-chloro-3-[[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]methyl]indol-1-yl]oxane-3,4,5-triol

(2R,3R,4S,5R)-2-[4-chloro-3-[[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]methyl]indol-1-yl]oxane-3,4,5-triol (PubChem CID 50993790) has the molecular formula C26H32ClNO7 and a molecular weight of 506.00 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[4-chloro-3-[[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]methyl]indol-1-yl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[4-chloro-3-[[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]methyl]indol-1-yl]oxane-3,4,5-triol
PubChem CID50993790
Molecular FormulaC26H32ClNO7
Molecular Weight506.00 g/mol
Exact Mass505.19
IUPAC Name(2R,3R,4S,5R)-2-[4-chloro-3-[[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]methyl]indol-1-yl]oxane-3,4,5-triol
SMILESCCOCCOCCOc1ccc(Cc2cn([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c3cccc(Cl)c23)cc1
InChIInChI=1S/C26H32ClNO7/c1-2-32-10-11-33-12-13-34-19-8-6-17(7-9-19)14-18-15-28(21-5-3-4-20(27)23(18)21)26-25(31)24(30)22(29)16-35-26/h3-9,15,22,24-26,29-31H,2,10-14,16H2,1H3/t22-,24+,25-,26-/m1/s1
InChIKeySFEVCRSRCCGAEL-BIGMCNFVSA-N
XLogP2.93
TPSA102.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.00
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4S,5R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]indol-1-yl]oxane-3,4,5-triol
CID 50992818
(2R,3R,4S,5R)-2-[4-chloro-3-[(2,4-dimethoxyphenyl)methyl]indol-1-yl]oxane-3,4,5-triol
CID 50993629
(2R,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethylphenyl)methyl]indol-1-yl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 68847888
(3R,4S,5S,6R)-2-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59595018
[(2R,3R,4S,5R)-6-[4-chloro-3-[(4-chlorophenyl)methyl]indol-1-yl]-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate
CID 141233892
ethyl 2-[[(2R,3S,4S,5R,6R)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-3,4,5-trihydroxyoxan-2-yl]methylamino]-2-oxoacetate
CID 127034239
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]indol-1-yl]oxan-2-yl]methyl acetate
CID 67199097
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-methyl-3-[(4-propan-2-yloxyphenyl)methyl]indol-1-yl]oxane-3,4,5-triol
CID 59739948
[(3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-chloro-3-(thiophen-2-ylmethyl)indol-1-yl]oxan-3-yl] acetate
CID 50992739
(2R,3R,4S,5S,6R)-2-[4-bromo-3-[(4-bromophenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67199188
(3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methoxyoxane-3,4-diol
CID 71131221
(2R,3R,4S,5S,6R)-2-[4,7-dichloro-3-[(4-methoxyphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59740362

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[4-chloro-3-[[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]methyl]indol-1-yl]oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5R)-2-[4-chloro-3-[[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]methyl]indol-1-yl]oxane-3,4,5-triol (CID 50993790) is (2R,3R,4S,5R)-2-[4-chloro-3-[[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]methyl]indol-1-yl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[4-chloro-3-[[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]methyl]indol-1-yl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5R)-2-[4-chloro-3-[[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]methyl]indol-1-yl]oxane-3,4,5-triol is CCOCCOCCOc1ccc(Cc2cn([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c3cccc(Cl)c23)cc1.
What is the InChIKey of (2R,3R,4S,5R)-2-[4-chloro-3-[[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]methyl]indol-1-yl]oxane-3,4,5-triol?
The InChIKey is SFEVCRSRCCGAEL-BIGMCNFVSA-N. The full InChI is InChI=1S/C26H32ClNO7/c1-2-32-10-11-33-12-13-34-19-8-6-17(7-9-19)14-18-15-28(21-5-3-4-20(27)23(18)21)26-25(31)24(30)22(29)16-35-26/h3-9,15,22,24-26,29-31H,2,10-14,16H2,1H3/t22-,24+,25-,26-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[4-chloro-3-[[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]methyl]indol-1-yl]oxane-3,4,5-triol?
(2R,3R,4S,5R)-2-[4-chloro-3-[[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]methyl]indol-1-yl]oxane-3,4,5-triol has a molecular weight of 506.00 g/mol, XLogP of 2.93, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[4-chloro-3-[[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]methyl]indol-1-yl]oxane-3,4,5-triol is sourced from PubChem (CID 50993790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).