(3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-[(4,5-dimethylfuran-2-yl)methylidene]-1H-indol-2-one

C31H28N4O3 — CID 23647569

IUPAC(3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-[(4,5-dimethylfuran-2-yl)methylidene]-1H-indol-2-one
SMILESCc1cc(/C=C2\C(=O)Nc3ccc(-c4cncc(OC[C@@H](N)Cc5c[nH]c6ccccc56)c4)cc32)oc1C
InChIInChI=1S/C31H28N4O3/c1-18-9-24(38-19(18)2)13-28-27-12-20(7-8-30(27)35-31(28)36)21-11-25(16-33-14-21)37-17-23(32)10-22-15-34-29-6-4-3-5-26(22)29/h3-9,11-16,23,34H,10,17,32H2,1-2H3,(H,35,36)/b28-13-/t23-/m0/s1
InChIKeyDADVABODEJAVAI-NUVFXGIKSA-N
MW504.59 g/mol
LogP5.88
Rot. Bonds7

About (3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-[(4,5-dimethylfuran-2-yl)methylidene]-1H-indol-2-one

(3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-[(4,5-dimethylfuran-2-yl)methylidene]-1H-indol-2-one (PubChem CID 23647569) has the molecular formula C31H28N4O3 and a molecular weight of 504.59 g/mol. Its IUPAC name is (3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-[(4,5-dimethylfuran-2-yl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-[(4,5-dimethylfuran-2-yl)methylidene]-1H-indol-2-one
PubChem CID23647569
Molecular FormulaC31H28N4O3
Molecular Weight504.59 g/mol
Exact Mass504.22
IUPAC Name(3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-[(4,5-dimethylfuran-2-yl)methylidene]-1H-indol-2-one
SMILESCc1cc(/C=C2\C(=O)Nc3ccc(-c4cncc(OC[C@@H](N)Cc5c[nH]c6ccccc56)c4)cc32)oc1C
InChIInChI=1S/C31H28N4O3/c1-18-9-24(38-19(18)2)13-28-27-12-20(7-8-30(27)35-31(28)36)21-11-25(16-33-14-21)37-17-23(32)10-22-15-34-29-6-4-3-5-26(22)29/h3-9,11-16,23,34H,10,17,32H2,1-2H3,(H,35,36)/b28-13-/t23-/m0/s1
InChIKeyDADVABODEJAVAI-NUVFXGIKSA-N
XLogP5.88
TPSA106.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.59
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-[(4,5-dimethylfuran-2-yl)methylidene]-1H-indol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-[(4,5-dimethylfuran-2-yl)methylidene]-1H-indol-2-one?
The IUPAC name of (3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-[(4,5-dimethylfuran-2-yl)methylidene]-1H-indol-2-one (CID 23647569) is (3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-[(4,5-dimethylfuran-2-yl)methylidene]-1H-indol-2-one.
What is the SMILES notation for (3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-[(4,5-dimethylfuran-2-yl)methylidene]-1H-indol-2-one?
The canonical SMILES for (3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-[(4,5-dimethylfuran-2-yl)methylidene]-1H-indol-2-one is Cc1cc(/C=C2\C(=O)Nc3ccc(-c4cncc(OC[C@@H](N)Cc5c[nH]c6ccccc56)c4)cc32)oc1C.
What is the InChIKey of (3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-[(4,5-dimethylfuran-2-yl)methylidene]-1H-indol-2-one?
The InChIKey is DADVABODEJAVAI-NUVFXGIKSA-N. The full InChI is InChI=1S/C31H28N4O3/c1-18-9-24(38-19(18)2)13-28-27-12-20(7-8-30(27)35-31(28)36)21-11-25(16-33-14-21)37-17-23(32)10-22-15-34-29-6-4-3-5-26(22)29/h3-9,11-16,23,34H,10,17,32H2,1-2H3,(H,35,36)/b28-13-/t23-/m0/s1.
What are the key properties of (3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-[(4,5-dimethylfuran-2-yl)methylidene]-1H-indol-2-one?
(3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-[(4,5-dimethylfuran-2-yl)methylidene]-1H-indol-2-one has a molecular weight of 504.59 g/mol, XLogP of 5.88, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-[(4,5-dimethylfuran-2-yl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 23647569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).