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

C29H24N4O2S — CID 23647567

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

(3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(thiophen-2-ylmethylidene)-1H-indol-2-one (PubChem CID 23647567) has the molecular formula C29H24N4O2S and a molecular weight of 492.60 g/mol. Its IUPAC name is (3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(thiophen-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-(thiophen-2-ylmethylidene)-1H-indol-2-one
• PubChem CID: 23647567
• Molecular Formula: C29H24N4O2S
• Molecular Weight: 492.60 g/mol
• Exact Mass: 492.16
• IUPAC Name: (3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(thiophen-2-ylmethylidene)-1H-indol-2-one
• SMILES: N[C@H](COc1cncc(-c2ccc3c(c2)/C(=C/c2cccs2)C(=O)N3)c1)Cc1c[nH]c2ccccc12
• InChI: InChI=1S/C29H24N4O2S/c30-21(10-20-15-32-27-6-2-1-5-24(20)27)17-35-22-11-19(14-31-16-22)18-7-8-28-25(12-18)26(29(34)33-28)13-23-4-3-9-36-23/h1-9,11-16,21,32H,10,17,30H2,(H,33,34)/b26-13-/t21-/m0/s1
• InChIKey: WCXGUKMRJSNORY-VHLXNKDGSA-N
• XLogP: 5.73
• TPSA: 93.03 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	492.60
LogP ≤ 5	5.73
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-(thiophen-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-(thiophen-2-ylmethylidene)-1H-indol-2-one (CID 23647567) is (3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(thiophen-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-(thiophen-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-(thiophen-2-ylmethylidene)-1H-indol-2-one is N[C@H](COc1cncc(-c2ccc3c(c2)/C(=C/c2cccs2)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-(thiophen-2-ylmethylidene)-1H-indol-2-one?

The InChIKey is WCXGUKMRJSNORY-VHLXNKDGSA-N. The full InChI is InChI=1S/C29H24N4O2S/c30-21(10-20-15-32-27-6-2-1-5-24(20)27)17-35-22-11-19(14-31-16-22)18-7-8-28-25(12-18)26(29(34)33-28)13-23-4-3-9-36-23/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-(thiophen-2-ylmethylidene)-1H-indol-2-one?

(3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-(thiophen-2-ylmethylidene)-1H-indol-2-one has a molecular weight of 492.60 g/mol, XLogP of 5.73, 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-(thiophen-2-ylmethylidene)-1H-indol-2-one is sourced from PubChem (CID 23647567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).