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

C29H24N4O3 — CID 11751896

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

(3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(furan-2-ylmethylidene)-1H-indol-2-one (PubChem CID 11751896) has the molecular formula C29H24N4O3 and a molecular weight of 476.54 g/mol. Its IUPAC name is (3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(furan-2-ylmethylidene)-1H-indol-2-one.

Molecular Properties

• Compound Name: (3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(furan-2-ylmethylidene)-1H-indol-2-one
• PubChem CID: 11751896
• Molecular Formula: C29H24N4O3
• Molecular Weight: 476.54 g/mol
• Exact Mass: 476.18
• IUPAC Name: (3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(furan-2-ylmethylidene)-1H-indol-2-one
• SMILES: N[C@H](COc1cncc(-c2ccc3c(c2)/C(=C/c2ccco2)C(=O)N3)c1)Cc1c[nH]c2ccccc12
• InChI: InChI=1S/C29H24N4O3/c30-21(10-20-15-32-27-6-2-1-5-24(20)27)17-36-23-11-19(14-31-16-23)18-7-8-28-25(12-18)26(29(34)33-28)13-22-4-3-9-35-22/h1-9,11-16,21,32H,10,17,30H2,(H,33,34)/b26-13-/t21-/m0/s1
• InChIKey: BSFNGHCTZDCQBF-VHLXNKDGSA-N
• XLogP: 5.26
• TPSA: 106.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.54
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(furan-2-ylmethylidene)-1H-indol-2-one?

The IUPAC name of (3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(furan-2-ylmethylidene)-1H-indol-2-one (CID 11751896) is (3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(furan-2-ylmethylidene)-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-(furan-2-ylmethylidene)-1H-indol-2-one?

The canonical SMILES for (3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(furan-2-ylmethylidene)-1H-indol-2-one is N[C@H](COc1cncc(-c2ccc3c(c2)/C(=C/c2ccco2)C(=O)N3)c1)Cc1c[nH]c2ccccc12.

What is the InChIKey of (3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(furan-2-ylmethylidene)-1H-indol-2-one?

The InChIKey is BSFNGHCTZDCQBF-VHLXNKDGSA-N. The full InChI is InChI=1S/C29H24N4O3/c30-21(10-20-15-32-27-6-2-1-5-24(20)27)17-36-23-11-19(14-31-16-23)18-7-8-28-25(12-18)26(29(34)33-28)13-22-4-3-9-35-22/h1-9,11-16,21,32H,10,17,30H2,(H,33,34)/b26-13-/t21-/m0/s1.

What are the key properties of (3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(furan-2-ylmethylidene)-1H-indol-2-one?

(3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(furan-2-ylmethylidene)-1H-indol-2-one has a molecular weight of 476.54 g/mol, XLogP of 5.26, 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-(furan-2-ylmethylidene)-1H-indol-2-one is sourced from PubChem (CID 11751896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).