(2S,3R,4R,5S,6R)-2-[7-chloro-6-[[4-(methylamino)phenyl]methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

C23H28ClNO5 — CID 71078272

IUPAC(2S,3R,4R,5S,6R)-2-[7-chloro-6-[[4-(methylamino)phenyl]methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCNc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)CCC3)cc1
InChIInChI=1S/C23H28ClNO5/c1-25-14-7-5-12(6-8-14)9-13-10-17(15-3-2-4-16(15)19(13)24)23-22(29)21(28)20(27)18(11-26)30-23/h5-8,10,18,20-23,25-29H,2-4,9,11H2,1H3/t18-,20-,21+,22-,23+/m1/s1
InChIKeyMWEJQGIQDMWOIO-IFPLKCGESA-N
MW433.93 g/mol
LogP1.98
Rot. Bonds5

About (2S,3R,4R,5S,6R)-2-[7-chloro-6-[[4-(methylamino)phenyl]methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[7-chloro-6-[[4-(methylamino)phenyl]methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 71078272) has the molecular formula C23H28ClNO5 and a molecular weight of 433.93 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[7-chloro-6-[[4-(methylamino)phenyl]methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[7-chloro-6-[[4-(methylamino)phenyl]methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID71078272
Molecular FormulaC23H28ClNO5
Molecular Weight433.93 g/mol
Exact Mass433.17
IUPAC Name(2S,3R,4R,5S,6R)-2-[7-chloro-6-[[4-(methylamino)phenyl]methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCNc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)CCC3)cc1
InChIInChI=1S/C23H28ClNO5/c1-25-14-7-5-12(6-8-14)9-13-10-17(15-3-2-4-16(15)19(13)24)23-22(29)21(28)20(27)18(11-26)30-23/h5-8,10,18,20-23,25-29H,2-4,9,11H2,1H3/t18-,20-,21+,22-,23+/m1/s1
InChIKeyMWEJQGIQDMWOIO-IFPLKCGESA-N
XLogP1.98
TPSA102.18 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.93
LogP ≤ 51.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4R,5S,6R)-2-[7-chloro-6-[[4-(methylamino)phenyl]methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[7-chloro-6-[[4-(methylamino)phenyl]methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[7-chloro-6-[[4-(methylamino)phenyl]methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 71078272) is (2S,3R,4R,5S,6R)-2-[7-chloro-6-[[4-(methylamino)phenyl]methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[7-chloro-6-[[4-(methylamino)phenyl]methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[7-chloro-6-[[4-(methylamino)phenyl]methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is CNc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)CCC3)cc1.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[7-chloro-6-[[4-(methylamino)phenyl]methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is MWEJQGIQDMWOIO-IFPLKCGESA-N. The full InChI is InChI=1S/C23H28ClNO5/c1-25-14-7-5-12(6-8-14)9-13-10-17(15-3-2-4-16(15)19(13)24)23-22(29)21(28)20(27)18(11-26)30-23/h5-8,10,18,20-23,25-29H,2-4,9,11H2,1H3/t18-,20-,21+,22-,23+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[7-chloro-6-[[4-(methylamino)phenyl]methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[7-chloro-6-[[4-(methylamino)phenyl]methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 433.93 g/mol, XLogP of 1.98, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[7-chloro-6-[[4-(methylamino)phenyl]methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 71078272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).