(3Z)-6-chloro-5-[4-(3-hydroxypyrrolidin-1-yl)phenyl]-3-[(1-methylindol-5-yl)methylidene]-1H-indol-2-one

C28H24ClN3O2 — CID 137484207

IUPAC(3Z)-6-chloro-5-[4-(3-hydroxypyrrolidin-1-yl)phenyl]-3-[(1-methylindol-5-yl)methylidene]-1H-indol-2-one
SMILESCn1ccc2cc(/C=C3\C(=O)Nc4cc(Cl)c(-c5ccc(N6CCC(O)C6)cc5)cc43)ccc21
InChIInChI=1S/C28H24ClN3O2/c1-31-10-8-19-12-17(2-7-27(19)31)13-24-23-14-22(25(29)15-26(23)30-28(24)34)18-3-5-20(6-4-18)32-11-9-21(33)16-32/h2-8,10,12-15,21,33H,9,11,16H2,1H3,(H,30,34)/b24-13-
InChIKeySXCPIEMLVVGAEJ-CFRMEGHHSA-N
MW469.97 g/mol
LogP5.56
Rot. Bonds3

About (3Z)-6-chloro-5-[4-(3-hydroxypyrrolidin-1-yl)phenyl]-3-[(1-methylindol-5-yl)methylidene]-1H-indol-2-one

(3Z)-6-chloro-5-[4-(3-hydroxypyrrolidin-1-yl)phenyl]-3-[(1-methylindol-5-yl)methylidene]-1H-indol-2-one (PubChem CID 137484207) has the molecular formula C28H24ClN3O2 and a molecular weight of 469.97 g/mol. Its IUPAC name is (3Z)-6-chloro-5-[4-(3-hydroxypyrrolidin-1-yl)phenyl]-3-[(1-methylindol-5-yl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-6-chloro-5-[4-(3-hydroxypyrrolidin-1-yl)phenyl]-3-[(1-methylindol-5-yl)methylidene]-1H-indol-2-one
PubChem CID137484207
Molecular FormulaC28H24ClN3O2
Molecular Weight469.97 g/mol
Exact Mass469.16
IUPAC Name(3Z)-6-chloro-5-[4-(3-hydroxypyrrolidin-1-yl)phenyl]-3-[(1-methylindol-5-yl)methylidene]-1H-indol-2-one
SMILESCn1ccc2cc(/C=C3\C(=O)Nc4cc(Cl)c(-c5ccc(N6CCC(O)C6)cc5)cc43)ccc21
InChIInChI=1S/C28H24ClN3O2/c1-31-10-8-19-12-17(2-7-27(19)31)13-24-23-14-22(25(29)15-26(23)30-28(24)34)18-3-5-20(6-4-18)32-11-9-21(33)16-32/h2-8,10,12-15,21,33H,9,11,16H2,1H3,(H,30,34)/b24-13-
InChIKeySXCPIEMLVVGAEJ-CFRMEGHHSA-N
XLogP5.56
TPSA57.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.97
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-6-chloro-5-[4-(3-hydroxypyrrolidin-1-yl)phenyl]-3-[(1-methylindol-5-yl)methylidene]-1H-indol-2-one?
The IUPAC name of (3Z)-6-chloro-5-[4-(3-hydroxypyrrolidin-1-yl)phenyl]-3-[(1-methylindol-5-yl)methylidene]-1H-indol-2-one (CID 137484207) is (3Z)-6-chloro-5-[4-(3-hydroxypyrrolidin-1-yl)phenyl]-3-[(1-methylindol-5-yl)methylidene]-1H-indol-2-one.
What is the SMILES notation for (3Z)-6-chloro-5-[4-(3-hydroxypyrrolidin-1-yl)phenyl]-3-[(1-methylindol-5-yl)methylidene]-1H-indol-2-one?
The canonical SMILES for (3Z)-6-chloro-5-[4-(3-hydroxypyrrolidin-1-yl)phenyl]-3-[(1-methylindol-5-yl)methylidene]-1H-indol-2-one is Cn1ccc2cc(/C=C3\C(=O)Nc4cc(Cl)c(-c5ccc(N6CCC(O)C6)cc5)cc43)ccc21.
What is the InChIKey of (3Z)-6-chloro-5-[4-(3-hydroxypyrrolidin-1-yl)phenyl]-3-[(1-methylindol-5-yl)methylidene]-1H-indol-2-one?
The InChIKey is SXCPIEMLVVGAEJ-CFRMEGHHSA-N. The full InChI is InChI=1S/C28H24ClN3O2/c1-31-10-8-19-12-17(2-7-27(19)31)13-24-23-14-22(25(29)15-26(23)30-28(24)34)18-3-5-20(6-4-18)32-11-9-21(33)16-32/h2-8,10,12-15,21,33H,9,11,16H2,1H3,(H,30,34)/b24-13-.
What are the key properties of (3Z)-6-chloro-5-[4-(3-hydroxypyrrolidin-1-yl)phenyl]-3-[(1-methylindol-5-yl)methylidene]-1H-indol-2-one?
(3Z)-6-chloro-5-[4-(3-hydroxypyrrolidin-1-yl)phenyl]-3-[(1-methylindol-5-yl)methylidene]-1H-indol-2-one has a molecular weight of 469.97 g/mol, XLogP of 5.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-6-chloro-5-[4-(3-hydroxypyrrolidin-1-yl)phenyl]-3-[(1-methylindol-5-yl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 137484207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).