(2S,3S,4S,5R,6R)-6-[[3-(4-carboxyphenyl)-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-5-yl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid

C33H32FN3O9 — CID 155383942

IUPAC(2S,3S,4S,5R,6R)-6-[[3-(4-carboxyphenyl)-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-5-yl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES[H]/N=C\c1cc2c(cc1N[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c(-c1ccc(C(=O)O)cc1)c(C1CCOCC1)n2-c1ccc(F)cc1
InChIInChI=1S/C33H32FN3O9/c34-20-5-7-21(8-6-20)37-24-13-19(15-35)23(36-31-29(40)27(38)28(39)30(46-31)33(43)44)14-22(24)25(26(37)17-9-11-45-12-10-17)16-1-3-18(4-2-16)32(41)42/h1-8,13-15,17,27-31,35-36,38-40H,9-12H2,(H,41,42)(H,43,44)/b35-15-/t27-,28-,29+,30-,31+/m0/s1
InChIKeyZKIYHAUUUVGFNB-MWERLOMPSA-N
MW633.63 g/mol
LogP3.33
Rot. Bonds8

About (2S,3S,4S,5R,6R)-6-[[3-(4-carboxyphenyl)-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-5-yl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-6-[[3-(4-carboxyphenyl)-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-5-yl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 155383942) has the molecular formula C33H32FN3O9 and a molecular weight of 633.63 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-6-[[3-(4-carboxyphenyl)-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-5-yl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6R)-6-[[3-(4-carboxyphenyl)-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-5-yl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID155383942
Molecular FormulaC33H32FN3O9
Molecular Weight633.63 g/mol
Exact Mass633.21
IUPAC Name(2S,3S,4S,5R,6R)-6-[[3-(4-carboxyphenyl)-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-5-yl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES[H]/N=C\c1cc2c(cc1N[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c(-c1ccc(C(=O)O)cc1)c(C1CCOCC1)n2-c1ccc(F)cc1
InChIInChI=1S/C33H32FN3O9/c34-20-5-7-21(8-6-20)37-24-13-19(15-35)23(36-31-29(40)27(38)28(39)30(46-31)33(43)44)14-22(24)25(26(37)17-9-11-45-12-10-17)16-1-3-18(4-2-16)32(41)42/h1-8,13-15,17,27-31,35-36,38-40H,9-12H2,(H,41,42)(H,43,44)/b35-15-/t27-,28-,29+,30-,31+/m0/s1
InChIKeyZKIYHAUUUVGFNB-MWERLOMPSA-N
XLogP3.33
TPSA194.56 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.63
LogP ≤ 53.33
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-6-[[3-(4-carboxyphenyl)-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-5-yl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6R)-6-[[3-(4-carboxyphenyl)-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-5-yl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 155383942) is (2S,3S,4S,5R,6R)-6-[[3-(4-carboxyphenyl)-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-5-yl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6R)-6-[[3-(4-carboxyphenyl)-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-5-yl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6R)-6-[[3-(4-carboxyphenyl)-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-5-yl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid is [H]/N=C\c1cc2c(cc1N[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c(-c1ccc(C(=O)O)cc1)c(C1CCOCC1)n2-c1ccc(F)cc1.
What is the InChIKey of (2S,3S,4S,5R,6R)-6-[[3-(4-carboxyphenyl)-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-5-yl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is ZKIYHAUUUVGFNB-MWERLOMPSA-N. The full InChI is InChI=1S/C33H32FN3O9/c34-20-5-7-21(8-6-20)37-24-13-19(15-35)23(36-31-29(40)27(38)28(39)30(46-31)33(43)44)14-22(24)25(26(37)17-9-11-45-12-10-17)16-1-3-18(4-2-16)32(41)42/h1-8,13-15,17,27-31,35-36,38-40H,9-12H2,(H,41,42)(H,43,44)/b35-15-/t27-,28-,29+,30-,31+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6R)-6-[[3-(4-carboxyphenyl)-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-5-yl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6R)-6-[[3-(4-carboxyphenyl)-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-5-yl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 633.63 g/mol, XLogP of 3.33, 8 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6R)-6-[[3-(4-carboxyphenyl)-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-5-yl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 155383942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).