(2R,3R,4S,5S,6R)-2-[3-[4-(3-aminopropoxy)phenyl]sulfanyl-7-methylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

C24H30N2O6S — CID 59740168

IUPAC(2R,3R,4S,5S,6R)-2-[3-[4-(3-aminopropoxy)phenyl]sulfanyl-7-methylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1cccc2c(Sc3ccc(OCCCN)cc3)cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12
InChIInChI=1S/C24H30N2O6S/c1-14-4-2-5-17-19(33-16-8-6-15(7-9-16)31-11-3-10-25)12-26(20(14)17)24-23(30)22(29)21(28)18(13-27)32-24/h2,4-9,12,18,21-24,27-30H,3,10-11,13,25H2,1H3/t18-,21-,22+,23-,24-/m1/s1
InChIKeyAAKFPCDYWCBBPN-REXJZNOJSA-N
MW474.58 g/mol
LogP1.80
Rot. Bonds8

About (2R,3R,4S,5S,6R)-2-[3-[4-(3-aminopropoxy)phenyl]sulfanyl-7-methylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[3-[4-(3-aminopropoxy)phenyl]sulfanyl-7-methylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 59740168) has the molecular formula C24H30N2O6S and a molecular weight of 474.58 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[3-[4-(3-aminopropoxy)phenyl]sulfanyl-7-methylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[3-[4-(3-aminopropoxy)phenyl]sulfanyl-7-methylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID59740168
Molecular FormulaC24H30N2O6S
Molecular Weight474.58 g/mol
Exact Mass474.18
IUPAC Name(2R,3R,4S,5S,6R)-2-[3-[4-(3-aminopropoxy)phenyl]sulfanyl-7-methylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1cccc2c(Sc3ccc(OCCCN)cc3)cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12
InChIInChI=1S/C24H30N2O6S/c1-14-4-2-5-17-19(33-16-8-6-15(7-9-16)31-11-3-10-25)12-26(20(14)17)24-23(30)22(29)21(28)18(13-27)32-24/h2,4-9,12,18,21-24,27-30H,3,10-11,13,25H2,1H3/t18-,21-,22+,23-,24-/m1/s1
InChIKeyAAKFPCDYWCBBPN-REXJZNOJSA-N
XLogP1.80
TPSA130.33 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 51.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5S,6R)-2-[3-[4-(3-aminopropoxy)phenyl]sulfanyl-7-methylindol-1-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 (2R,3R,4S,5S,6R)-2-[3-[4-(3-aminopropoxy)phenyl]sulfanyl-7-methylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[3-[4-(3-aminopropoxy)phenyl]sulfanyl-7-methylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 59740168) is (2R,3R,4S,5S,6R)-2-[3-[4-(3-aminopropoxy)phenyl]sulfanyl-7-methylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[3-[4-(3-aminopropoxy)phenyl]sulfanyl-7-methylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[3-[4-(3-aminopropoxy)phenyl]sulfanyl-7-methylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is Cc1cccc2c(Sc3ccc(OCCCN)cc3)cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[3-[4-(3-aminopropoxy)phenyl]sulfanyl-7-methylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is AAKFPCDYWCBBPN-REXJZNOJSA-N. The full InChI is InChI=1S/C24H30N2O6S/c1-14-4-2-5-17-19(33-16-8-6-15(7-9-16)31-11-3-10-25)12-26(20(14)17)24-23(30)22(29)21(28)18(13-27)32-24/h2,4-9,12,18,21-24,27-30H,3,10-11,13,25H2,1H3/t18-,21-,22+,23-,24-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[3-[4-(3-aminopropoxy)phenyl]sulfanyl-7-methylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[3-[4-(3-aminopropoxy)phenyl]sulfanyl-7-methylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 474.58 g/mol, XLogP of 1.80, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[3-[4-(3-aminopropoxy)phenyl]sulfanyl-7-methylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 59740168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).