ethyl (1S)-7'-fluoro-1'-methyl-2'-oxospiro[benzo[f]chromene-1,3'-indole]-3-carboxylate

C24H18FNO4 — CID 132966811

IUPACethyl (1S)-7'-fluoro-1'-methyl-2'-oxospiro[benzo[f]chromene-1,3'-indole]-3-carboxylate
SMILESCCOC(=O)C1=C[C@@]2(C(=O)N(C)c3c(F)cccc32)c2c(ccc3ccccc23)O1
InChIInChI=1S/C24H18FNO4/c1-3-29-22(27)19-13-24(16-9-6-10-17(25)21(16)26(2)23(24)28)20-15-8-5-4-7-14(15)11-12-18(20)30-19/h4-13H,3H2,1-2H3/t24-/m0/s1
InChIKeyZWHZCTHYMZCQSZ-DEOSSOPVSA-N
MW403.41 g/mol
LogP4.08
Rot. Bonds2

About ethyl (1S)-7'-fluoro-1'-methyl-2'-oxospiro[benzo[f]chromene-1,3'-indole]-3-carboxylate

ethyl (1S)-7'-fluoro-1'-methyl-2'-oxospiro[benzo[f]chromene-1,3'-indole]-3-carboxylate (PubChem CID 132966811) has the molecular formula C24H18FNO4 and a molecular weight of 403.41 g/mol. Its IUPAC name is ethyl (1S)-7'-fluoro-1'-methyl-2'-oxospiro[benzo[f]chromene-1,3'-indole]-3-carboxylate.

Molecular Properties

Compound Nameethyl (1S)-7'-fluoro-1'-methyl-2'-oxospiro[benzo[f]chromene-1,3'-indole]-3-carboxylate
PubChem CID132966811
Molecular FormulaC24H18FNO4
Molecular Weight403.41 g/mol
Exact Mass403.12
IUPAC Nameethyl (1S)-7'-fluoro-1'-methyl-2'-oxospiro[benzo[f]chromene-1,3'-indole]-3-carboxylate
SMILESCCOC(=O)C1=C[C@@]2(C(=O)N(C)c3c(F)cccc32)c2c(ccc3ccccc23)O1
InChIInChI=1S/C24H18FNO4/c1-3-29-22(27)19-13-24(16-9-6-10-17(25)21(16)26(2)23(24)28)20-15-8-5-4-7-14(15)11-12-18(20)30-19/h4-13H,3H2,1-2H3/t24-/m0/s1
InChIKeyZWHZCTHYMZCQSZ-DEOSSOPVSA-N
XLogP4.08
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 58185057
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ethyl (1R)-3-amino-1-phenyl-1H-benzo[f]chromene-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl (1S)-7'-fluoro-1'-methyl-2'-oxospiro[benzo[f]chromene-1,3'-indole]-3-carboxylate?
The IUPAC name of ethyl (1S)-7'-fluoro-1'-methyl-2'-oxospiro[benzo[f]chromene-1,3'-indole]-3-carboxylate (CID 132966811) is ethyl (1S)-7'-fluoro-1'-methyl-2'-oxospiro[benzo[f]chromene-1,3'-indole]-3-carboxylate.
What is the SMILES notation for ethyl (1S)-7'-fluoro-1'-methyl-2'-oxospiro[benzo[f]chromene-1,3'-indole]-3-carboxylate?
The canonical SMILES for ethyl (1S)-7'-fluoro-1'-methyl-2'-oxospiro[benzo[f]chromene-1,3'-indole]-3-carboxylate is CCOC(=O)C1=C[C@@]2(C(=O)N(C)c3c(F)cccc32)c2c(ccc3ccccc23)O1.
What is the InChIKey of ethyl (1S)-7'-fluoro-1'-methyl-2'-oxospiro[benzo[f]chromene-1,3'-indole]-3-carboxylate?
The InChIKey is ZWHZCTHYMZCQSZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H18FNO4/c1-3-29-22(27)19-13-24(16-9-6-10-17(25)21(16)26(2)23(24)28)20-15-8-5-4-7-14(15)11-12-18(20)30-19/h4-13H,3H2,1-2H3/t24-/m0/s1.
What are the key properties of ethyl (1S)-7'-fluoro-1'-methyl-2'-oxospiro[benzo[f]chromene-1,3'-indole]-3-carboxylate?
ethyl (1S)-7'-fluoro-1'-methyl-2'-oxospiro[benzo[f]chromene-1,3'-indole]-3-carboxylate has a molecular weight of 403.41 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S)-7'-fluoro-1'-methyl-2'-oxospiro[benzo[f]chromene-1,3'-indole]-3-carboxylate is sourced from PubChem (CID 132966811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).