(2S,3S,4S,5R,6S)-6-[6-chloro-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-3-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C25H24ClNO9 — CID 121396411

IUPAC(2S,3S,4S,5R,6S)-6-[6-chloro-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-3-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1c[nH]c2cc(Cl)c(-c3ccc(C4(O)CCC4)cc3)cc12
InChIInChI=1S/C25H24ClNO9/c26-16-9-17-14(8-13(16)11-2-4-12(5-3-11)25(34)6-1-7-25)15(10-27-17)23(33)36-24-20(30)18(28)19(29)21(35-24)22(31)32/h2-5,8-10,18-21,24,27-30,34H,1,6-7H2,(H,31,32)/t18-,19-,20+,21-,24-/m0/s1
InChIKeyLTLTUJCGZGVBTO-DCIKREJASA-N
MW517.92 g/mol
LogP1.91
Rot. Bonds5

About (2S,3S,4S,5R,6S)-6-[6-chloro-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-3-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[6-chloro-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-3-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 121396411) has the molecular formula C25H24ClNO9 and a molecular weight of 517.92 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[6-chloro-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-3-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-6-[6-chloro-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-3-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID121396411
Molecular FormulaC25H24ClNO9
Molecular Weight517.92 g/mol
Exact Mass517.11
IUPAC Name(2S,3S,4S,5R,6S)-6-[6-chloro-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-3-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1c[nH]c2cc(Cl)c(-c3ccc(C4(O)CCC4)cc3)cc12
InChIInChI=1S/C25H24ClNO9/c26-16-9-17-14(8-13(16)11-2-4-12(5-3-11)25(34)6-1-7-25)15(10-27-17)23(33)36-24-20(30)18(28)19(29)21(35-24)22(31)32/h2-5,8-10,18-21,24,27-30,34H,1,6-7H2,(H,31,32)/t18-,19-,20+,21-,24-/m0/s1
InChIKeyLTLTUJCGZGVBTO-DCIKREJASA-N
XLogP1.91
TPSA169.54 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.92
LogP ≤ 51.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (2S,3S,4S,5R,6S)-6-[6-chloro-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-3-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[6-chloro-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-3-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-6-[6-chloro-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-3-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 121396411) is (2S,3S,4S,5R,6S)-6-[6-chloro-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-3-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[6-chloro-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-3-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-6-[6-chloro-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-3-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is O=C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1c[nH]c2cc(Cl)c(-c3ccc(C4(O)CCC4)cc3)cc12.
What is the InChIKey of (2S,3S,4S,5R,6S)-6-[6-chloro-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-3-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is LTLTUJCGZGVBTO-DCIKREJASA-N. The full InChI is InChI=1S/C25H24ClNO9/c26-16-9-17-14(8-13(16)11-2-4-12(5-3-11)25(34)6-1-7-25)15(10-27-17)23(33)36-24-20(30)18(28)19(29)21(35-24)22(31)32/h2-5,8-10,18-21,24,27-30,34H,1,6-7H2,(H,31,32)/t18-,19-,20+,21-,24-/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-6-[6-chloro-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-3-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-6-[6-chloro-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-3-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 517.92 g/mol, XLogP of 1.91, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-6-[6-chloro-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-3-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 121396411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).