[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-oxochromene-3-carboxylate

C22H17NO5 — CID 7785609

IUPAC[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-oxochromene-3-carboxylate
SMILESCc1[nH]c2ccccc2c1C(=O)[C@H](C)OC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C22H17NO5/c1-12-19(15-8-4-5-9-17(15)23-12)20(24)13(2)27-21(25)16-11-14-7-3-6-10-18(14)28-22(16)26/h3-11,13,23H,1-2H3/t13-/m0/s1
InChIKeyQSAWXSSMDHLRRR-ZDUSSCGKSA-N
MW375.38 g/mol
LogP4.01
Rot. Bonds4

About [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-oxochromene-3-carboxylate

[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-oxochromene-3-carboxylate (PubChem CID 7785609) has the molecular formula C22H17NO5 and a molecular weight of 375.38 g/mol. Its IUPAC name is [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-oxochromene-3-carboxylate
PubChem CID7785609
Molecular FormulaC22H17NO5
Molecular Weight375.38 g/mol
Exact Mass375.11
IUPAC Name[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-oxochromene-3-carboxylate
SMILESCc1[nH]c2ccccc2c1C(=O)[C@H](C)OC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C22H17NO5/c1-12-19(15-8-4-5-9-17(15)23-12)20(24)13(2)27-21(25)16-11-14-7-3-6-10-18(14)28-22(16)26/h3-11,13,23H,1-2H3/t13-/m0/s1
InChIKeyQSAWXSSMDHLRRR-ZDUSSCGKSA-N
XLogP4.01
TPSA89.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate
CID 7210590
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-oxochromene-3-carboxylate
CID 8651549
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 16506315
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-chlorobenzoate
CID 7477053
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1-oxo-2H-isoquinoline-3-carboxylate
CID 41012874
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 7517605
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2,3-dimethoxybenzoate
CID 51483799
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 18080330
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-benzoylbenzoate
CID 7865550
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate
CID 7758516
[(1R)-1-phenylethyl] 2-oxochromene-3-carboxylate
CID 894703
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] furan-2-carboxylate
CID 16540533

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-oxochromene-3-carboxylate?
The IUPAC name of [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-oxochromene-3-carboxylate (CID 7785609) is [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-oxochromene-3-carboxylate.
What is the SMILES notation for [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-oxochromene-3-carboxylate?
The canonical SMILES for [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-oxochromene-3-carboxylate is Cc1[nH]c2ccccc2c1C(=O)[C@H](C)OC(=O)c1cc2ccccc2oc1=O.
What is the InChIKey of [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-oxochromene-3-carboxylate?
The InChIKey is QSAWXSSMDHLRRR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H17NO5/c1-12-19(15-8-4-5-9-17(15)23-12)20(24)13(2)27-21(25)16-11-14-7-3-6-10-18(14)28-22(16)26/h3-11,13,23H,1-2H3/t13-/m0/s1.
What are the key properties of [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-oxochromene-3-carboxylate?
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-oxochromene-3-carboxylate has a molecular weight of 375.38 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-oxochromene-3-carboxylate is sourced from PubChem (CID 7785609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).