(E)-1-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-(5-nitrothiophen-2-yl)prop-2-en-1-one

C20H16ClN3O3S — CID 84558761

About (E)-1-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-(5-nitrothiophen-2-yl)prop-2-en-1-one

(E)-1-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-(5-nitrothiophen-2-yl)prop-2-en-1-one (PubChem CID 84558761) has the molecular formula C20H16ClN3O3S and a molecular weight of 413.89 g/mol. Its IUPAC name is (E)-1-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-(5-nitrothiophen-2-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-(5-nitrothiophen-2-yl)prop-2-en-1-one
• PubChem CID: 84558761
• Molecular Formula: C20H16ClN3O3S
• Molecular Weight: 413.89 g/mol
• Exact Mass: 413.06
• IUPAC Name: (E)-1-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-(5-nitrothiophen-2-yl)prop-2-en-1-one
• SMILES: O=C(/C=C/c1ccc([N+](=O)[O-])s1)N1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1
• InChI: InChI=1S/C20H16ClN3O3S/c21-14-1-4-18-16(11-14)17(12-22-18)13-7-9-23(10-8-13)19(25)5-2-15-3-6-20(28-15)24(26)27/h1-7,11-12,22H,8-10H2/b5-2+
• InChIKey: GDBSKRBXTFVUFA-GORDUTHDSA-N
• XLogP: 5.12
• TPSA: 79.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.89
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-(5-nitrothiophen-2-yl)prop-2-en-1-one?

The IUPAC name of (E)-1-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-(5-nitrothiophen-2-yl)prop-2-en-1-one (CID 84558761) is (E)-1-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-(5-nitrothiophen-2-yl)prop-2-en-1-one.

What is the SMILES notation for (E)-1-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-(5-nitrothiophen-2-yl)prop-2-en-1-one?

The canonical SMILES for (E)-1-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-(5-nitrothiophen-2-yl)prop-2-en-1-one is O=C(/C=C/c1ccc([N+](=O)[O-])s1)N1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1.

What is the InChIKey of (E)-1-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-(5-nitrothiophen-2-yl)prop-2-en-1-one?

The InChIKey is GDBSKRBXTFVUFA-GORDUTHDSA-N. The full InChI is InChI=1S/C20H16ClN3O3S/c21-14-1-4-18-16(11-14)17(12-22-18)13-7-9-23(10-8-13)19(25)5-2-15-3-6-20(28-15)24(26)27/h1-7,11-12,22H,8-10H2/b5-2+.

What are the key properties of (E)-1-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-(5-nitrothiophen-2-yl)prop-2-en-1-one?

(E)-1-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-(5-nitrothiophen-2-yl)prop-2-en-1-one has a molecular weight of 413.89 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-(5-nitrothiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 84558761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).