(3R,6S)-2-[4-chloro-5-(1H-indol-2-ylmethyl)-2-(methoxymethyl)phenyl]-6-(hydroxymethyl)thian-1-ium-3,4-diol

C23H27ClNO4S+ — CID 143656105

IUPAC(3R,6S)-2-[4-chloro-5-(1H-indol-2-ylmethyl)-2-(methoxymethyl)phenyl]-6-(hydroxymethyl)thian-1-ium-3,4-diol
SMILESCOCc1cc(Cl)c(Cc2cc3ccccc3[nH]2)cc1C1[SH+][C@H](CO)CC(O)[C@H]1O
InChIInChI=1S/C23H26ClNO4S/c1-29-12-15-9-19(24)14(7-16-6-13-4-2-3-5-20(13)25-16)8-18(15)23-22(28)21(27)10-17(11-26)30-23/h2-6,8-9,17,21-23,25-28H,7,10-12H2,1H3/p+1/t17-,21?,22+,23?/m0/s1
InChIKeyQHJFKEYUUMEUKV-FZHPWLFESA-O
MW448.99 g/mol
LogP2.90
Rot. Bonds6

About (3R,6S)-2-[4-chloro-5-(1H-indol-2-ylmethyl)-2-(methoxymethyl)phenyl]-6-(hydroxymethyl)thian-1-ium-3,4-diol

(3R,6S)-2-[4-chloro-5-(1H-indol-2-ylmethyl)-2-(methoxymethyl)phenyl]-6-(hydroxymethyl)thian-1-ium-3,4-diol (PubChem CID 143656105) has the molecular formula C23H27ClNO4S+ and a molecular weight of 448.99 g/mol. Its IUPAC name is (3R,6S)-2-[4-chloro-5-(1H-indol-2-ylmethyl)-2-(methoxymethyl)phenyl]-6-(hydroxymethyl)thian-1-ium-3,4-diol.

Molecular Properties

Compound Name(3R,6S)-2-[4-chloro-5-(1H-indol-2-ylmethyl)-2-(methoxymethyl)phenyl]-6-(hydroxymethyl)thian-1-ium-3,4-diol
PubChem CID143656105
Molecular FormulaC23H27ClNO4S+
Molecular Weight448.99 g/mol
Exact Mass448.13
IUPAC Name(3R,6S)-2-[4-chloro-5-(1H-indol-2-ylmethyl)-2-(methoxymethyl)phenyl]-6-(hydroxymethyl)thian-1-ium-3,4-diol
SMILESCOCc1cc(Cl)c(Cc2cc3ccccc3[nH]2)cc1C1[SH+][C@H](CO)CC(O)[C@H]1O
InChIInChI=1S/C23H26ClNO4S/c1-29-12-15-9-19(24)14(7-16-6-13-4-2-3-5-20(13)25-16)8-18(15)23-22(28)21(27)10-17(11-26)30-23/h2-6,8-9,17,21-23,25-28H,7,10-12H2,1H3/p+1/t17-,21?,22+,23?/m0/s1
InChIKeyQHJFKEYUUMEUKV-FZHPWLFESA-O
XLogP2.90
TPSA85.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.99
LogP ≤ 52.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (3R,6S)-2-[4-chloro-5-(1H-indol-2-ylmethyl)-2-(methoxymethyl)phenyl]-6-(hydroxymethyl)thian-1-ium-3,4-diol 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 (3R,6S)-2-[4-chloro-5-(1H-indol-2-ylmethyl)-2-(methoxymethyl)phenyl]-6-(hydroxymethyl)thian-1-ium-3,4-diol?
The IUPAC name of (3R,6S)-2-[4-chloro-5-(1H-indol-2-ylmethyl)-2-(methoxymethyl)phenyl]-6-(hydroxymethyl)thian-1-ium-3,4-diol (CID 143656105) is (3R,6S)-2-[4-chloro-5-(1H-indol-2-ylmethyl)-2-(methoxymethyl)phenyl]-6-(hydroxymethyl)thian-1-ium-3,4-diol.
What is the SMILES notation for (3R,6S)-2-[4-chloro-5-(1H-indol-2-ylmethyl)-2-(methoxymethyl)phenyl]-6-(hydroxymethyl)thian-1-ium-3,4-diol?
The canonical SMILES for (3R,6S)-2-[4-chloro-5-(1H-indol-2-ylmethyl)-2-(methoxymethyl)phenyl]-6-(hydroxymethyl)thian-1-ium-3,4-diol is COCc1cc(Cl)c(Cc2cc3ccccc3[nH]2)cc1C1[SH+][C@H](CO)CC(O)[C@H]1O.
What is the InChIKey of (3R,6S)-2-[4-chloro-5-(1H-indol-2-ylmethyl)-2-(methoxymethyl)phenyl]-6-(hydroxymethyl)thian-1-ium-3,4-diol?
The InChIKey is QHJFKEYUUMEUKV-FZHPWLFESA-O. The full InChI is InChI=1S/C23H26ClNO4S/c1-29-12-15-9-19(24)14(7-16-6-13-4-2-3-5-20(13)25-16)8-18(15)23-22(28)21(27)10-17(11-26)30-23/h2-6,8-9,17,21-23,25-28H,7,10-12H2,1H3/p+1/t17-,21?,22+,23?/m0/s1.
What are the key properties of (3R,6S)-2-[4-chloro-5-(1H-indol-2-ylmethyl)-2-(methoxymethyl)phenyl]-6-(hydroxymethyl)thian-1-ium-3,4-diol?
(3R,6S)-2-[4-chloro-5-(1H-indol-2-ylmethyl)-2-(methoxymethyl)phenyl]-6-(hydroxymethyl)thian-1-ium-3,4-diol has a molecular weight of 448.99 g/mol, XLogP of 2.90, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-2-[4-chloro-5-(1H-indol-2-ylmethyl)-2-(methoxymethyl)phenyl]-6-(hydroxymethyl)thian-1-ium-3,4-diol is sourced from PubChem (CID 143656105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).