(E)-N-[4-[4-[[2-(1H-indol-3-yl)ethyl-propan-2-ylamino]methyl]phenoxy]butyl]-3-pyridin-3-ylprop-2-enamide

C32H38N4O2 — CID 145100168

About (E)-N-[4-[4-[[2-(1H-indol-3-yl)ethyl-propan-2-ylamino]methyl]phenoxy]butyl]-3-pyridin-3-ylprop-2-enamide

(E)-N-[4-[4-[[2-(1H-indol-3-yl)ethyl-propan-2-ylamino]methyl]phenoxy]butyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 145100168) has the molecular formula C32H38N4O2 and a molecular weight of 510.68 g/mol. Its IUPAC name is (E)-N-[4-[4-[[2-(1H-indol-3-yl)ethyl-propan-2-ylamino]methyl]phenoxy]butyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-[4-[[2-(1H-indol-3-yl)ethyl-propan-2-ylamino]methyl]phenoxy]butyl]-3-pyridin-3-ylprop-2-enamide
• PubChem CID: 145100168
• Molecular Formula: C32H38N4O2
• Molecular Weight: 510.68 g/mol
• Exact Mass: 510.30
• IUPAC Name: (E)-N-[4-[4-[[2-(1H-indol-3-yl)ethyl-propan-2-ylamino]methyl]phenoxy]butyl]-3-pyridin-3-ylprop-2-enamide
• SMILES: CC(C)N(CCc1c[nH]c2ccccc12)Cc1ccc(OCCCCNC(=O)/C=C/c2cccnc2)cc1
• InChI: InChI=1S/C32H38N4O2/c1-25(2)36(20-17-28-23-35-31-10-4-3-9-30(28)31)24-27-11-14-29(15-12-27)38-21-6-5-19-34-32(37)16-13-26-8-7-18-33-22-26/h3-4,7-16,18,22-23,25,35H,5-6,17,19-21,24H2,1-2H3,(H,34,37)/b16-13+
• InChIKey: XJFSTTSWMXBIKW-DTQAZKPQSA-N
• XLogP: 6.00
• TPSA: 70.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.68
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[4-[[2-(1H-indol-3-yl)ethyl-propan-2-ylamino]methyl]phenoxy]butyl]-3-pyridin-3-ylprop-2-enamide?

The IUPAC name of (E)-N-[4-[4-[[2-(1H-indol-3-yl)ethyl-propan-2-ylamino]methyl]phenoxy]butyl]-3-pyridin-3-ylprop-2-enamide (CID 145100168) is (E)-N-[4-[4-[[2-(1H-indol-3-yl)ethyl-propan-2-ylamino]methyl]phenoxy]butyl]-3-pyridin-3-ylprop-2-enamide.

What is the SMILES notation for (E)-N-[4-[4-[[2-(1H-indol-3-yl)ethyl-propan-2-ylamino]methyl]phenoxy]butyl]-3-pyridin-3-ylprop-2-enamide?

The canonical SMILES for (E)-N-[4-[4-[[2-(1H-indol-3-yl)ethyl-propan-2-ylamino]methyl]phenoxy]butyl]-3-pyridin-3-ylprop-2-enamide is CC(C)N(CCc1c[nH]c2ccccc12)Cc1ccc(OCCCCNC(=O)/C=C/c2cccnc2)cc1.

What is the InChIKey of (E)-N-[4-[4-[[2-(1H-indol-3-yl)ethyl-propan-2-ylamino]methyl]phenoxy]butyl]-3-pyridin-3-ylprop-2-enamide?

The InChIKey is XJFSTTSWMXBIKW-DTQAZKPQSA-N. The full InChI is InChI=1S/C32H38N4O2/c1-25(2)36(20-17-28-23-35-31-10-4-3-9-30(28)31)24-27-11-14-29(15-12-27)38-21-6-5-19-34-32(37)16-13-26-8-7-18-33-22-26/h3-4,7-16,18,22-23,25,35H,5-6,17,19-21,24H2,1-2H3,(H,34,37)/b16-13+.

What are the key properties of (E)-N-[4-[4-[[2-(1H-indol-3-yl)ethyl-propan-2-ylamino]methyl]phenoxy]butyl]-3-pyridin-3-ylprop-2-enamide?

(E)-N-[4-[4-[[2-(1H-indol-3-yl)ethyl-propan-2-ylamino]methyl]phenoxy]butyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 510.68 g/mol, XLogP of 6.00, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-[4-[[2-(1H-indol-3-yl)ethyl-propan-2-ylamino]methyl]phenoxy]butyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 145100168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).