3-[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-ethyl-4-N-methyl-5-nitrobenzene-1,4-diamine

C26H30ClN7O2 — CID 118903811

About 3-[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-ethyl-4-N-methyl-5-nitrobenzene-1,4-diamine

3-[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-ethyl-4-N-methyl-5-nitrobenzene-1,4-diamine (PubChem CID 118903811) has the molecular formula C26H30ClN7O2 and a molecular weight of 508.03 g/mol. Its IUPAC name is 3-[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-ethyl-4-N-methyl-5-nitrobenzene-1,4-diamine.

Molecular Properties

• Compound Name: 3-[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-ethyl-4-N-methyl-5-nitrobenzene-1,4-diamine
• PubChem CID: 118903811
• Molecular Formula: C26H30ClN7O2
• Molecular Weight: 508.03 g/mol
• Exact Mass: 507.21
• IUPAC Name: 3-[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-ethyl-4-N-methyl-5-nitrobenzene-1,4-diamine
• SMILES: CCc1c(N)cc([N+](=O)[O-])c(N(C)CCN(C)C)c1-c1ncc(Cl)c(-c2cn(C)c3ccccc23)n1
• InChI: InChI=1S/C26H30ClN7O2/c1-6-16-20(28)13-22(34(35)36)25(32(4)12-11-31(2)3)23(16)26-29-14-19(27)24(30-26)18-15-33(5)21-10-8-7-9-17(18)21/h7-10,13-15H,6,11-12,28H2,1-5H3
• InChIKey: BBOBOKUBHRYRTK-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 106.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.03
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 3-[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-ethyl-4-N-methyl-5-nitrobenzene-1,4-diamine?

The IUPAC name of 3-[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-ethyl-4-N-methyl-5-nitrobenzene-1,4-diamine (CID 118903811) is 3-[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-ethyl-4-N-methyl-5-nitrobenzene-1,4-diamine.

What is the SMILES notation for 3-[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-ethyl-4-N-methyl-5-nitrobenzene-1,4-diamine?

The canonical SMILES for 3-[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-ethyl-4-N-methyl-5-nitrobenzene-1,4-diamine is CCc1c(N)cc([N+](=O)[O-])c(N(C)CCN(C)C)c1-c1ncc(Cl)c(-c2cn(C)c3ccccc23)n1.

What is the InChIKey of 3-[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-ethyl-4-N-methyl-5-nitrobenzene-1,4-diamine?

The InChIKey is BBOBOKUBHRYRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN7O2/c1-6-16-20(28)13-22(34(35)36)25(32(4)12-11-31(2)3)23(16)26-29-14-19(27)24(30-26)18-15-33(5)21-10-8-7-9-17(18)21/h7-10,13-15H,6,11-12,28H2,1-5H3.

What are the key properties of 3-[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-ethyl-4-N-methyl-5-nitrobenzene-1,4-diamine?

3-[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-ethyl-4-N-methyl-5-nitrobenzene-1,4-diamine has a molecular weight of 508.03 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-ethyl-4-N-methyl-5-nitrobenzene-1,4-diamine is sourced from PubChem (CID 118903811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).