4-[[1-[(3-chlorophenyl)methyl]indol-5-yl]amino]-6-nitro-7-(oxolan-3-yloxy)quinoline-3-carbonitrile

C29H22ClN5O4 — CID 89496358

About 4-[[1-[(3-chlorophenyl)methyl]indol-5-yl]amino]-6-nitro-7-(oxolan-3-yloxy)quinoline-3-carbonitrile

4-[[1-[(3-chlorophenyl)methyl]indol-5-yl]amino]-6-nitro-7-(oxolan-3-yloxy)quinoline-3-carbonitrile (PubChem CID 89496358) has the molecular formula C29H22ClN5O4 and a molecular weight of 539.98 g/mol. Its IUPAC name is 4-[[1-[(3-chlorophenyl)methyl]indol-5-yl]amino]-6-nitro-7-(oxolan-3-yloxy)quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[[1-[(3-chlorophenyl)methyl]indol-5-yl]amino]-6-nitro-7-(oxolan-3-yloxy)quinoline-3-carbonitrile
• PubChem CID: 89496358
• Molecular Formula: C29H22ClN5O4
• Molecular Weight: 539.98 g/mol
• Exact Mass: 539.14
• IUPAC Name: 4-[[1-[(3-chlorophenyl)methyl]indol-5-yl]amino]-6-nitro-7-(oxolan-3-yloxy)quinoline-3-carbonitrile
• SMILES: N#Cc1cnc2cc(OC3CCOC3)c([N+](=O)[O-])cc2c1Nc1ccc2c(ccn2Cc2cccc(Cl)c2)c1
• InChI: InChI=1S/C29H22ClN5O4/c30-21-3-1-2-18(10-21)16-34-8-6-19-11-22(4-5-26(19)34)33-29-20(14-31)15-32-25-13-28(39-23-7-9-38-17-23)27(35(36)37)12-24(25)29/h1-6,8,10-13,15,23H,7,9,16-17H2,(H,32,33)
• InChIKey: UJJZXESZPZJYJU-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 115.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.98
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 4-[[1-[(3-chlorophenyl)methyl]indol-5-yl]amino]-6-nitro-7-(oxolan-3-yloxy)quinoline-3-carbonitrile?

The IUPAC name of 4-[[1-[(3-chlorophenyl)methyl]indol-5-yl]amino]-6-nitro-7-(oxolan-3-yloxy)quinoline-3-carbonitrile (CID 89496358) is 4-[[1-[(3-chlorophenyl)methyl]indol-5-yl]amino]-6-nitro-7-(oxolan-3-yloxy)quinoline-3-carbonitrile.

What is the SMILES notation for 4-[[1-[(3-chlorophenyl)methyl]indol-5-yl]amino]-6-nitro-7-(oxolan-3-yloxy)quinoline-3-carbonitrile?

The canonical SMILES for 4-[[1-[(3-chlorophenyl)methyl]indol-5-yl]amino]-6-nitro-7-(oxolan-3-yloxy)quinoline-3-carbonitrile is N#Cc1cnc2cc(OC3CCOC3)c([N+](=O)[O-])cc2c1Nc1ccc2c(ccn2Cc2cccc(Cl)c2)c1.

What is the InChIKey of 4-[[1-[(3-chlorophenyl)methyl]indol-5-yl]amino]-6-nitro-7-(oxolan-3-yloxy)quinoline-3-carbonitrile?

The InChIKey is UJJZXESZPZJYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClN5O4/c30-21-3-1-2-18(10-21)16-34-8-6-19-11-22(4-5-26(19)34)33-29-20(14-31)15-32-25-13-28(39-23-7-9-38-17-23)27(35(36)37)12-24(25)29/h1-6,8,10-13,15,23H,7,9,16-17H2,(H,32,33).

What are the key properties of 4-[[1-[(3-chlorophenyl)methyl]indol-5-yl]amino]-6-nitro-7-(oxolan-3-yloxy)quinoline-3-carbonitrile?

4-[[1-[(3-chlorophenyl)methyl]indol-5-yl]amino]-6-nitro-7-(oxolan-3-yloxy)quinoline-3-carbonitrile has a molecular weight of 539.98 g/mol, XLogP of 6.58, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[(3-chlorophenyl)methyl]indol-5-yl]amino]-6-nitro-7-(oxolan-3-yloxy)quinoline-3-carbonitrile is sourced from PubChem (CID 89496358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).