ethyl (3S,4S)-6-chloro-4-(1H-indol-3-yl)-2-oxo-3,4-dihydrochromene-3-carboxylate

C20H16ClNO4 — CID 177460373

IUPACethyl (3S,4S)-6-chloro-4-(1H-indol-3-yl)-2-oxo-3,4-dihydrochromene-3-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)Oc2ccc(Cl)cc2[C@@H]1c1c[nH]c2ccccc12
InChIInChI=1S/C20H16ClNO4/c1-2-25-19(23)18-17(14-10-22-15-6-4-3-5-12(14)15)13-9-11(21)7-8-16(13)26-20(18)24/h3-10,17-18,22H,2H2,1H3/t17-,18+/m1/s1
InChIKeyGMKBUJOEDZSOKJ-MSOLQXFVSA-N
MW369.80 g/mol
LogP4.05
Rot. Bonds3

About ethyl (3S,4S)-6-chloro-4-(1H-indol-3-yl)-2-oxo-3,4-dihydrochromene-3-carboxylate

ethyl (3S,4S)-6-chloro-4-(1H-indol-3-yl)-2-oxo-3,4-dihydrochromene-3-carboxylate (PubChem CID 177460373) has the molecular formula C20H16ClNO4 and a molecular weight of 369.80 g/mol. Its IUPAC name is ethyl (3S,4S)-6-chloro-4-(1H-indol-3-yl)-2-oxo-3,4-dihydrochromene-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4S)-6-chloro-4-(1H-indol-3-yl)-2-oxo-3,4-dihydrochromene-3-carboxylate
PubChem CID177460373
Molecular FormulaC20H16ClNO4
Molecular Weight369.80 g/mol
Exact Mass369.08
IUPAC Nameethyl (3S,4S)-6-chloro-4-(1H-indol-3-yl)-2-oxo-3,4-dihydrochromene-3-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)Oc2ccc(Cl)cc2[C@@H]1c1c[nH]c2ccccc12
InChIInChI=1S/C20H16ClNO4/c1-2-25-19(23)18-17(14-10-22-15-6-4-3-5-12(14)15)13-9-11(21)7-8-16(13)26-20(18)24/h3-10,17-18,22H,2H2,1H3/t17-,18+/m1/s1
InChIKeyGMKBUJOEDZSOKJ-MSOLQXFVSA-N
XLogP4.05
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.80
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4S)-6-chloro-4-(1H-indol-3-yl)-2-oxo-3,4-dihydrochromene-3-carboxylate?
The IUPAC name of ethyl (3S,4S)-6-chloro-4-(1H-indol-3-yl)-2-oxo-3,4-dihydrochromene-3-carboxylate (CID 177460373) is ethyl (3S,4S)-6-chloro-4-(1H-indol-3-yl)-2-oxo-3,4-dihydrochromene-3-carboxylate.
What is the SMILES notation for ethyl (3S,4S)-6-chloro-4-(1H-indol-3-yl)-2-oxo-3,4-dihydrochromene-3-carboxylate?
The canonical SMILES for ethyl (3S,4S)-6-chloro-4-(1H-indol-3-yl)-2-oxo-3,4-dihydrochromene-3-carboxylate is CCOC(=O)[C@H]1C(=O)Oc2ccc(Cl)cc2[C@@H]1c1c[nH]c2ccccc12.
What is the InChIKey of ethyl (3S,4S)-6-chloro-4-(1H-indol-3-yl)-2-oxo-3,4-dihydrochromene-3-carboxylate?
The InChIKey is GMKBUJOEDZSOKJ-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H16ClNO4/c1-2-25-19(23)18-17(14-10-22-15-6-4-3-5-12(14)15)13-9-11(21)7-8-16(13)26-20(18)24/h3-10,17-18,22H,2H2,1H3/t17-,18+/m1/s1.
What are the key properties of ethyl (3S,4S)-6-chloro-4-(1H-indol-3-yl)-2-oxo-3,4-dihydrochromene-3-carboxylate?
ethyl (3S,4S)-6-chloro-4-(1H-indol-3-yl)-2-oxo-3,4-dihydrochromene-3-carboxylate has a molecular weight of 369.80 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4S)-6-chloro-4-(1H-indol-3-yl)-2-oxo-3,4-dihydrochromene-3-carboxylate is sourced from PubChem (CID 177460373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).