[5-(2-aminoethylamino)-1-(chloromethyl)-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone

C26H28ClN5O4 — CID 10305945

About [5-(2-aminoethylamino)-1-(chloromethyl)-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone

[5-(2-aminoethylamino)-1-(chloromethyl)-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone (PubChem CID 10305945) has the molecular formula C26H28ClN5O4 and a molecular weight of 509.99 g/mol. Its IUPAC name is [5-(2-aminoethylamino)-1-(chloromethyl)-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone.

Molecular Properties

• Compound Name: [5-(2-aminoethylamino)-1-(chloromethyl)-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone
• PubChem CID: 10305945
• Molecular Formula: C26H28ClN5O4
• Molecular Weight: 509.99 g/mol
• Exact Mass: 509.18
• IUPAC Name: [5-(2-aminoethylamino)-1-(chloromethyl)-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone
• SMILES: COc1cc2cc(C(=O)N3CC(CCl)c4c3cc(NCCN)c3ncccc43)[nH]c2c(OC)c1OC
• InChI: InChI=1S/C26H28ClN5O4/c1-34-20-10-14-9-18(31-22(14)25(36-3)24(20)35-2)26(33)32-13-15(12-27)21-16-5-4-7-30-23(16)17(11-19(21)32)29-8-6-28/h4-5,7,9-11,15,29,31H,6,8,12-13,28H2,1-3H3
• InChIKey: SCAXSHGREVPABI-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 114.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.99
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-(2-aminoethylamino)-1-(chloromethyl)-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone?

The IUPAC name of [5-(2-aminoethylamino)-1-(chloromethyl)-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone (CID 10305945) is [5-(2-aminoethylamino)-1-(chloromethyl)-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone.

What is the SMILES notation for [5-(2-aminoethylamino)-1-(chloromethyl)-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone?

The canonical SMILES for [5-(2-aminoethylamino)-1-(chloromethyl)-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone is COc1cc2cc(C(=O)N3CC(CCl)c4c3cc(NCCN)c3ncccc43)[nH]c2c(OC)c1OC.

What is the InChIKey of [5-(2-aminoethylamino)-1-(chloromethyl)-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone?

The InChIKey is SCAXSHGREVPABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O4/c1-34-20-10-14-9-18(31-22(14)25(36-3)24(20)35-2)26(33)32-13-15(12-27)21-16-5-4-7-30-23(16)17(11-19(21)32)29-8-6-28/h4-5,7,9-11,15,29,31H,6,8,12-13,28H2,1-3H3.

What are the key properties of [5-(2-aminoethylamino)-1-(chloromethyl)-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone?

[5-(2-aminoethylamino)-1-(chloromethyl)-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone has a molecular weight of 509.99 g/mol, XLogP of 4.10, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(2-aminoethylamino)-1-(chloromethyl)-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone is sourced from PubChem (CID 10305945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).