(3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(1,2,4-oxadiazol-3-yl)indol-2-one

C24H27N5O2 — CID 175970165

IUPAC(3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(1,2,4-oxadiazol-3-yl)indol-2-one
SMILESCc1cc(C)c(/C=C2\C(=O)N(CC3CCC(N)CC3)c3ccc(-c4ncon4)cc32)[nH]1
InChIInChI=1S/C24H27N5O2/c1-14-9-15(2)27-21(14)11-20-19-10-17(23-26-13-31-28-23)5-8-22(19)29(24(20)30)12-16-3-6-18(25)7-4-16/h5,8-11,13,16,18,27H,3-4,6-7,12,25H2,1-2H3/b20-11-
InChIKeyCGLYGTPYKXEKMQ-JAIQZWGSSA-N
MW417.51 g/mol
LogP4.09
Rot. Bonds4

About (3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(1,2,4-oxadiazol-3-yl)indol-2-one

(3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(1,2,4-oxadiazol-3-yl)indol-2-one (PubChem CID 175970165) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is (3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(1,2,4-oxadiazol-3-yl)indol-2-one.

Molecular Properties

Compound Name(3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(1,2,4-oxadiazol-3-yl)indol-2-one
PubChem CID175970165
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC Name(3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(1,2,4-oxadiazol-3-yl)indol-2-one
SMILESCc1cc(C)c(/C=C2\C(=O)N(CC3CCC(N)CC3)c3ccc(-c4ncon4)cc32)[nH]1
InChIInChI=1S/C24H27N5O2/c1-14-9-15(2)27-21(14)11-20-19-10-17(23-26-13-31-28-23)5-8-22(19)29(24(20)30)12-16-3-6-18(25)7-4-16/h5,8-11,13,16,18,27H,3-4,6-7,12,25H2,1-2H3/b20-11-
InChIKeyCGLYGTPYKXEKMQ-JAIQZWGSSA-N
XLogP4.09
TPSA101.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(1,2,4-oxadiazol-3-yl)indol-2-one?
The IUPAC name of (3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(1,2,4-oxadiazol-3-yl)indol-2-one (CID 175970165) is (3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(1,2,4-oxadiazol-3-yl)indol-2-one.
What is the SMILES notation for (3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(1,2,4-oxadiazol-3-yl)indol-2-one?
The canonical SMILES for (3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(1,2,4-oxadiazol-3-yl)indol-2-one is Cc1cc(C)c(/C=C2\C(=O)N(CC3CCC(N)CC3)c3ccc(-c4ncon4)cc32)[nH]1.
What is the InChIKey of (3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(1,2,4-oxadiazol-3-yl)indol-2-one?
The InChIKey is CGLYGTPYKXEKMQ-JAIQZWGSSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-14-9-15(2)27-21(14)11-20-19-10-17(23-26-13-31-28-23)5-8-22(19)29(24(20)30)12-16-3-6-18(25)7-4-16/h5,8-11,13,16,18,27H,3-4,6-7,12,25H2,1-2H3/b20-11-.
What are the key properties of (3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(1,2,4-oxadiazol-3-yl)indol-2-one?
(3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(1,2,4-oxadiazol-3-yl)indol-2-one has a molecular weight of 417.51 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(1,2,4-oxadiazol-3-yl)indol-2-one is sourced from PubChem (CID 175970165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).