1'-(1-methyl-3-phenylindole-6-carbonyl)-6-(2H-tetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one

C30H26N6O3 — CID 25001895

IUPAC1'-(1-methyl-3-phenylindole-6-carbonyl)-6-(2H-tetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCn1cc(-c2ccccc2)c2ccc(C(=O)N3CCC4(CC3)CC(=O)c3cc(-c5nn[nH]n5)ccc3O4)cc21
InChIInChI=1S/C30H26N6O3/c1-35-18-24(19-5-3-2-4-6-19)22-9-7-21(16-25(22)35)29(38)36-13-11-30(12-14-36)17-26(37)23-15-20(8-10-27(23)39-30)28-31-33-34-32-28/h2-10,15-16,18H,11-14,17H2,1H3,(H,31,32,33,34)
InChIKeyYJEMUGADUTYXEI-UHFFFAOYSA-N
MW518.58 g/mol
LogP4.67
Rot. Bonds3

About 1'-(1-methyl-3-phenylindole-6-carbonyl)-6-(2H-tetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one

1'-(1-methyl-3-phenylindole-6-carbonyl)-6-(2H-tetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 25001895) has the molecular formula C30H26N6O3 and a molecular weight of 518.58 g/mol. Its IUPAC name is 1'-(1-methyl-3-phenylindole-6-carbonyl)-6-(2H-tetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-(1-methyl-3-phenylindole-6-carbonyl)-6-(2H-tetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID25001895
Molecular FormulaC30H26N6O3
Molecular Weight518.58 g/mol
Exact Mass518.21
IUPAC Name1'-(1-methyl-3-phenylindole-6-carbonyl)-6-(2H-tetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCn1cc(-c2ccccc2)c2ccc(C(=O)N3CCC4(CC3)CC(=O)c3cc(-c5nn[nH]n5)ccc3O4)cc21
InChIInChI=1S/C30H26N6O3/c1-35-18-24(19-5-3-2-4-6-19)22-9-7-21(16-25(22)35)29(38)36-13-11-30(12-14-36)17-26(37)23-15-20(8-10-27(23)39-30)28-31-33-34-32-28/h2-10,15-16,18H,11-14,17H2,1H3,(H,31,32,33,34)
InChIKeyYJEMUGADUTYXEI-UHFFFAOYSA-N
XLogP4.67
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.58
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1'-(1-methyl-3-phenylindole-6-carbonyl)-6-(2H-tetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 1'-(1-methyl-3-phenylindole-6-carbonyl)-6-(2H-tetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one (CID 25001895) is 1'-(1-methyl-3-phenylindole-6-carbonyl)-6-(2H-tetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-(1-methyl-3-phenylindole-6-carbonyl)-6-(2H-tetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-(1-methyl-3-phenylindole-6-carbonyl)-6-(2H-tetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one is Cn1cc(-c2ccccc2)c2ccc(C(=O)N3CCC4(CC3)CC(=O)c3cc(-c5nn[nH]n5)ccc3O4)cc21.
What is the InChIKey of 1'-(1-methyl-3-phenylindole-6-carbonyl)-6-(2H-tetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is YJEMUGADUTYXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N6O3/c1-35-18-24(19-5-3-2-4-6-19)22-9-7-21(16-25(22)35)29(38)36-13-11-30(12-14-36)17-26(37)23-15-20(8-10-27(23)39-30)28-31-33-34-32-28/h2-10,15-16,18H,11-14,17H2,1H3,(H,31,32,33,34).
What are the key properties of 1'-(1-methyl-3-phenylindole-6-carbonyl)-6-(2H-tetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one?
1'-(1-methyl-3-phenylindole-6-carbonyl)-6-(2H-tetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 518.58 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(1-methyl-3-phenylindole-6-carbonyl)-6-(2H-tetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 25001895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).