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

C30H26N4O3 — CID 23647568

IUPAC(3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-[(5-methylfuran-2-yl)methylidene]-1H-indol-2-one
SMILESCc1ccc(/C=C2\C(=O)Nc3ccc(-c4cncc(OC[C@@H](N)Cc5c[nH]c6ccccc56)c4)cc32)o1
InChIInChI=1S/C30H26N4O3/c1-18-6-8-23(37-18)13-27-26-12-19(7-9-29(26)34-30(27)35)20-11-24(16-32-14-20)36-17-22(31)10-21-15-33-28-5-3-2-4-25(21)28/h2-9,11-16,22,33H,10,17,31H2,1H3,(H,34,35)/b27-13-/t22-/m0/s1
InChIKeyQTPOSHIFYJHKJF-MRGCCAAOSA-N
MW490.56 g/mol
LogP5.57
Rot. Bonds7

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

(3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-[(5-methylfuran-2-yl)methylidene]-1H-indol-2-one (PubChem CID 23647568) has the molecular formula C30H26N4O3 and a molecular weight of 490.56 g/mol. Its IUPAC name is (3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-[(5-methylfuran-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-[(5-methylfuran-2-yl)methylidene]-1H-indol-2-one
PubChem CID23647568
Molecular FormulaC30H26N4O3
Molecular Weight490.56 g/mol
Exact Mass490.20
IUPAC Name(3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-[(5-methylfuran-2-yl)methylidene]-1H-indol-2-one
SMILESCc1ccc(/C=C2\C(=O)Nc3ccc(-c4cncc(OC[C@@H](N)Cc5c[nH]c6ccccc56)c4)cc32)o1
InChIInChI=1S/C30H26N4O3/c1-18-6-8-23(37-18)13-27-26-12-19(7-9-29(26)34-30(27)35)20-11-24(16-32-14-20)36-17-22(31)10-21-15-33-28-5-3-2-4-25(21)28/h2-9,11-16,22,33H,10,17,31H2,1H3,(H,34,35)/b27-13-/t22-/m0/s1
InChIKeyQTPOSHIFYJHKJF-MRGCCAAOSA-N
XLogP5.57
TPSA106.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.56
LogP ≤ 55.57
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-[(5-methylfuran-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-[(5-methylfuran-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-[(5-methylfuran-2-yl)methylidene]-1H-indol-2-one (CID 23647568) is (3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-[(5-methylfuran-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-[(5-methylfuran-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-[(5-methylfuran-2-yl)methylidene]-1H-indol-2-one is Cc1ccc(/C=C2\C(=O)Nc3ccc(-c4cncc(OC[C@@H](N)Cc5c[nH]c6ccccc56)c4)cc32)o1.
What is the InChIKey of (3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-[(5-methylfuran-2-yl)methylidene]-1H-indol-2-one?
The InChIKey is QTPOSHIFYJHKJF-MRGCCAAOSA-N. The full InChI is InChI=1S/C30H26N4O3/c1-18-6-8-23(37-18)13-27-26-12-19(7-9-29(26)34-30(27)35)20-11-24(16-32-14-20)36-17-22(31)10-21-15-33-28-5-3-2-4-25(21)28/h2-9,11-16,22,33H,10,17,31H2,1H3,(H,34,35)/b27-13-/t22-/m0/s1.
What are the key properties of (3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-[(5-methylfuran-2-yl)methylidene]-1H-indol-2-one?
(3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-[(5-methylfuran-2-yl)methylidene]-1H-indol-2-one has a molecular weight of 490.56 g/mol, XLogP of 5.57, 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-[(5-methylfuran-2-yl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 23647568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).