tert-butyl 5-(4-methyl-2-oxochromen-7-yl)indole-1-carboxylate

C23H21NO4 — CID 59776481

IUPACtert-butyl 5-(4-methyl-2-oxochromen-7-yl)indole-1-carboxylate
SMILESCc1cc(=O)oc2cc(-c3ccc4c(ccn4C(=O)OC(C)(C)C)c3)ccc12
InChIInChI=1S/C23H21NO4/c1-14-11-21(25)27-20-13-16(5-7-18(14)20)15-6-8-19-17(12-15)9-10-24(19)22(26)28-23(2,3)4/h5-13H,1-4H3
InChIKeyORAGZONTQIBRKR-UHFFFAOYSA-N
MW375.42 g/mol
LogP5.51
Rot. Bonds1

About tert-butyl 5-(4-methyl-2-oxochromen-7-yl)indole-1-carboxylate

tert-butyl 5-(4-methyl-2-oxochromen-7-yl)indole-1-carboxylate (PubChem CID 59776481) has the molecular formula C23H21NO4 and a molecular weight of 375.42 g/mol. Its IUPAC name is tert-butyl 5-(4-methyl-2-oxochromen-7-yl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(4-methyl-2-oxochromen-7-yl)indole-1-carboxylate
PubChem CID59776481
Molecular FormulaC23H21NO4
Molecular Weight375.42 g/mol
Exact Mass375.15
IUPAC Nametert-butyl 5-(4-methyl-2-oxochromen-7-yl)indole-1-carboxylate
SMILESCc1cc(=O)oc2cc(-c3ccc4c(ccn4C(=O)OC(C)(C)C)c3)ccc12
InChIInChI=1S/C23H21NO4/c1-14-11-21(25)27-20-13-16(5-7-18(14)20)15-6-8-19-17(12-15)9-10-24(19)22(26)28-23(2,3)4/h5-13H,1-4H3
InChIKeyORAGZONTQIBRKR-UHFFFAOYSA-N
XLogP5.51
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.42
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 5-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)indole-1-carboxylate
CID 155729474
tert-butyl 5-hydroxyindole-1-carboxylate
CID 22596220
tert-butyl 5-sulfanylindole-1-carboxylate
CID 67040248
7-[4-amino-3-(2-hydroxyethyl)phenyl]-4-methylchromen-2-one;tert-butyl N-[2-(2-hydroxyethyl)-4-(4-methyl-2-oxochromen-7-yl)phenyl]carbamate;tert-butyl 2-hydroxy-5-(4-methyl-2-oxochromen-7-yl)-2,3-dihydroindole-1-carboxylate;tert-butyl 5-(4-methyl-2-oxochromen-7-yl)indole-1-carboxylate;tert-butyl N-[4-(4-methyl-2-oxochromen-7-yl)-2-(2-oxoethyl)phenyl]carbamate;7-(1H-indol-5-yl)-4-methylchromen-2-one
CID 158421280
4-methyl-7-(4-methylphenyl)chromen-2-one
CID 131978430
tert-butyl 6-bromo-5-methylindole-1-carboxylate
CID 172561503
tert-butyl 5-(difluoromethyl)indole-1-carboxylate
CID 112757173
tert-butyl 5-prop-1-enylindole-1-carboxylate
CID 139578351
tert-butyl 5-carbamothioylindole-1-carboxylate
CID 76846579
tert-butyl furo[3,4-b]pyrrole-1-carboxylate
CID 168870620
tert-butyl 5-(sulfanylcarbamoyl)indole-1-carboxylate
CID 91479013
ethane;4-methyl-7-[3-methyl-4-(methylamino)phenyl]chromen-2-one
CID 143196035

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(4-methyl-2-oxochromen-7-yl)indole-1-carboxylate?
The IUPAC name of tert-butyl 5-(4-methyl-2-oxochromen-7-yl)indole-1-carboxylate (CID 59776481) is tert-butyl 5-(4-methyl-2-oxochromen-7-yl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(4-methyl-2-oxochromen-7-yl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 5-(4-methyl-2-oxochromen-7-yl)indole-1-carboxylate is Cc1cc(=O)oc2cc(-c3ccc4c(ccn4C(=O)OC(C)(C)C)c3)ccc12.
What is the InChIKey of tert-butyl 5-(4-methyl-2-oxochromen-7-yl)indole-1-carboxylate?
The InChIKey is ORAGZONTQIBRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO4/c1-14-11-21(25)27-20-13-16(5-7-18(14)20)15-6-8-19-17(12-15)9-10-24(19)22(26)28-23(2,3)4/h5-13H,1-4H3.
What are the key properties of tert-butyl 5-(4-methyl-2-oxochromen-7-yl)indole-1-carboxylate?
tert-butyl 5-(4-methyl-2-oxochromen-7-yl)indole-1-carboxylate has a molecular weight of 375.42 g/mol, XLogP of 5.51, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(4-methyl-2-oxochromen-7-yl)indole-1-carboxylate is sourced from PubChem (CID 59776481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).