7-(2-methyl-5-pyrrolidin-1-ylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one

C31H26N2O3 — CID 54221069

IUPAC7-(2-methyl-5-pyrrolidin-1-ylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCc1ccc(N2CCCC2)cc1Nc1cccc2c1C(=O)OC21c2ccccc2Oc2ccccc21
InChIInChI=1S/C31H26N2O3/c1-20-15-16-21(33-17-6-7-18-33)19-26(20)32-25-12-8-11-24-29(25)30(34)36-31(24)22-9-2-4-13-27(22)35-28-14-5-3-10-23(28)31/h2-5,8-16,19,32H,6-7,17-18H2,1H3
InChIKeyQCQCNPTYVAMQOG-UHFFFAOYSA-N
MW474.56 g/mol
LogP6.91
Rot. Bonds3

About 7-(2-methyl-5-pyrrolidin-1-ylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one

7-(2-methyl-5-pyrrolidin-1-ylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 54221069) has the molecular formula C31H26N2O3 and a molecular weight of 474.56 g/mol. Its IUPAC name is 7-(2-methyl-5-pyrrolidin-1-ylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name7-(2-methyl-5-pyrrolidin-1-ylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID54221069
Molecular FormulaC31H26N2O3
Molecular Weight474.56 g/mol
Exact Mass474.19
IUPAC Name7-(2-methyl-5-pyrrolidin-1-ylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCc1ccc(N2CCCC2)cc1Nc1cccc2c1C(=O)OC21c2ccccc2Oc2ccccc21
InChIInChI=1S/C31H26N2O3/c1-20-15-16-21(33-17-6-7-18-33)19-26(20)32-25-12-8-11-24-29(25)30(34)36-31(24)22-9-2-4-13-27(22)35-28-14-5-3-10-23(28)31/h2-5,8-16,19,32H,6-7,17-18H2,1H3
InChIKeyQCQCNPTYVAMQOG-UHFFFAOYSA-N
XLogP6.91
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-(2-chloroanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 54529285
3'-methyl-2'-[4-[2-[4-[(3'-methyl-3-oxo-6'-pyrrolidin-1-ylspiro[2-benzofuran-1,9'-xanthene]-2'-yl)amino]phenyl]propan-2-yl]anilino]-6'-pyrrolidin-1-ylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139807029
4-(2,5-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 70408753
3'-chloro-7-(2-methoxyanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 91096050
2',6'-di(piperidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 15918903
7-[2-[ethyl(pentyl)amino]-6-methylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 70451828
4-[bis(4-chlorophenyl)methylamino]-3'-pyrrolidin-1-ylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 90390011
7-amino-4-pyrrolidin-1-ylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 67929956
3'-(diethylamino)-7-(octylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 18781873
4-anilino-7-(cyclohexylamino)-5-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 70501176
4-anilino-7-(diethylamino)-5-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 23324293
4-(2-ethylanilino)-5-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 70408754

Frequently Asked Questions

What is the IUPAC name of 7-(2-methyl-5-pyrrolidin-1-ylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 7-(2-methyl-5-pyrrolidin-1-ylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one (CID 54221069) is 7-(2-methyl-5-pyrrolidin-1-ylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 7-(2-methyl-5-pyrrolidin-1-ylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 7-(2-methyl-5-pyrrolidin-1-ylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one is Cc1ccc(N2CCCC2)cc1Nc1cccc2c1C(=O)OC21c2ccccc2Oc2ccccc21.
What is the InChIKey of 7-(2-methyl-5-pyrrolidin-1-ylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is QCQCNPTYVAMQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2O3/c1-20-15-16-21(33-17-6-7-18-33)19-26(20)32-25-12-8-11-24-29(25)30(34)36-31(24)22-9-2-4-13-27(22)35-28-14-5-3-10-23(28)31/h2-5,8-16,19,32H,6-7,17-18H2,1H3.
What are the key properties of 7-(2-methyl-5-pyrrolidin-1-ylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
7-(2-methyl-5-pyrrolidin-1-ylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 474.56 g/mol, XLogP of 6.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methyl-5-pyrrolidin-1-ylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 54221069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).