5-chloro-1-[(3S,4R)-3-hydroxy-6-isocyano-2,2-dimethyl-3,4-dihydrochromen-4-yl]indole-2,3-dione

C20H15ClN2O4 — CID 59514758

IUPAC5-chloro-1-[(3S,4R)-3-hydroxy-6-isocyano-2,2-dimethyl-3,4-dihydrochromen-4-yl]indole-2,3-dione
SMILES[C-]#[N+]c1ccc2c(c1)[C@@H](N1C(=O)C(=O)c3cc(Cl)ccc31)[C@H](O)C(C)(C)O2
InChIInChI=1S/C20H15ClN2O4/c1-20(2)18(25)16(13-9-11(22-3)5-7-15(13)27-20)23-14-6-4-10(21)8-12(14)17(24)19(23)26/h4-9,16,18,25H,1-2H3/t16-,18+/m1/s1
InChIKeyDWZWIVHUAIFUMA-AEFFLSMTSA-N
MW382.80 g/mol
LogP3.69
Rot. Bonds1

About 5-chloro-1-[(3S,4R)-3-hydroxy-6-isocyano-2,2-dimethyl-3,4-dihydrochromen-4-yl]indole-2,3-dione

5-chloro-1-[(3S,4R)-3-hydroxy-6-isocyano-2,2-dimethyl-3,4-dihydrochromen-4-yl]indole-2,3-dione (PubChem CID 59514758) has the molecular formula C20H15ClN2O4 and a molecular weight of 382.80 g/mol. Its IUPAC name is 5-chloro-1-[(3S,4R)-3-hydroxy-6-isocyano-2,2-dimethyl-3,4-dihydrochromen-4-yl]indole-2,3-dione.

Molecular Properties

Compound Name5-chloro-1-[(3S,4R)-3-hydroxy-6-isocyano-2,2-dimethyl-3,4-dihydrochromen-4-yl]indole-2,3-dione
PubChem CID59514758
Molecular FormulaC20H15ClN2O4
Molecular Weight382.80 g/mol
Exact Mass382.07
IUPAC Name5-chloro-1-[(3S,4R)-3-hydroxy-6-isocyano-2,2-dimethyl-3,4-dihydrochromen-4-yl]indole-2,3-dione
SMILES[C-]#[N+]c1ccc2c(c1)[C@@H](N1C(=O)C(=O)c3cc(Cl)ccc31)[C@H](O)C(C)(C)O2
InChIInChI=1S/C20H15ClN2O4/c1-20(2)18(25)16(13-9-11(22-3)5-7-15(13)27-20)23-14-6-4-10(21)8-12(14)17(24)19(23)26/h4-9,16,18,25H,1-2H3/t16-,18+/m1/s1
InChIKeyDWZWIVHUAIFUMA-AEFFLSMTSA-N
XLogP3.69
TPSA71.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.80
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[(3S,4R)-3-hydroxy-6-isocyano-2,2-dimethyl-3,4-dihydrochromen-4-yl]indole-2,3-dione?
The IUPAC name of 5-chloro-1-[(3S,4R)-3-hydroxy-6-isocyano-2,2-dimethyl-3,4-dihydrochromen-4-yl]indole-2,3-dione (CID 59514758) is 5-chloro-1-[(3S,4R)-3-hydroxy-6-isocyano-2,2-dimethyl-3,4-dihydrochromen-4-yl]indole-2,3-dione.
What is the SMILES notation for 5-chloro-1-[(3S,4R)-3-hydroxy-6-isocyano-2,2-dimethyl-3,4-dihydrochromen-4-yl]indole-2,3-dione?
The canonical SMILES for 5-chloro-1-[(3S,4R)-3-hydroxy-6-isocyano-2,2-dimethyl-3,4-dihydrochromen-4-yl]indole-2,3-dione is [C-]#[N+]c1ccc2c(c1)[C@@H](N1C(=O)C(=O)c3cc(Cl)ccc31)[C@H](O)C(C)(C)O2.
What is the InChIKey of 5-chloro-1-[(3S,4R)-3-hydroxy-6-isocyano-2,2-dimethyl-3,4-dihydrochromen-4-yl]indole-2,3-dione?
The InChIKey is DWZWIVHUAIFUMA-AEFFLSMTSA-N. The full InChI is InChI=1S/C20H15ClN2O4/c1-20(2)18(25)16(13-9-11(22-3)5-7-15(13)27-20)23-14-6-4-10(21)8-12(14)17(24)19(23)26/h4-9,16,18,25H,1-2H3/t16-,18+/m1/s1.
What are the key properties of 5-chloro-1-[(3S,4R)-3-hydroxy-6-isocyano-2,2-dimethyl-3,4-dihydrochromen-4-yl]indole-2,3-dione?
5-chloro-1-[(3S,4R)-3-hydroxy-6-isocyano-2,2-dimethyl-3,4-dihydrochromen-4-yl]indole-2,3-dione has a molecular weight of 382.80 g/mol, XLogP of 3.69, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[(3S,4R)-3-hydroxy-6-isocyano-2,2-dimethyl-3,4-dihydrochromen-4-yl]indole-2,3-dione is sourced from PubChem (CID 59514758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).