methyl 1-[4-[3-[(5-methyl-6H-indolo[2,3-b]quinolin-11-ylidene)amino]propylamino]butyl]indole-3-carboxylate

C33H35N5O2 — CID 171935725

About methyl 1-[4-[3-[(5-methyl-6H-indolo[2,3-b]quinolin-11-ylidene)amino]propylamino]butyl]indole-3-carboxylate

methyl 1-[4-[3-[(5-methyl-6H-indolo[2,3-b]quinolin-11-ylidene)amino]propylamino]butyl]indole-3-carboxylate (PubChem CID 171935725) has the molecular formula C33H35N5O2 and a molecular weight of 533.68 g/mol. Its IUPAC name is methyl 1-[4-[3-[(5-methyl-6H-indolo[2,3-b]quinolin-11-ylidene)amino]propylamino]butyl]indole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[4-[3-[(5-methyl-6H-indolo[2,3-b]quinolin-11-ylidene)amino]propylamino]butyl]indole-3-carboxylate
• PubChem CID: 171935725
• Molecular Formula: C33H35N5O2
• Molecular Weight: 533.68 g/mol
• Exact Mass: 533.28
• IUPAC Name: methyl 1-[4-[3-[(5-methyl-6H-indolo[2,3-b]quinolin-11-ylidene)amino]propylamino]butyl]indole-3-carboxylate
• SMILES: COC(=O)c1cn(CCCCNCCC/N=c2\c3ccccc3n(C)c3[nH]c4ccccc4c23)c2ccccc12
• InChI: InChI=1S/C33H35N5O2/c1-37-28-16-7-5-14-25(28)31(30-24-13-3-6-15-27(24)36-32(30)37)35-20-11-19-34-18-9-10-21-38-22-26(33(39)40-2)23-12-4-8-17-29(23)38/h3-8,12-17,22,34,36H,9-11,18-21H2,1-2H3/b35-31+
• InChIKey: RPGMVXXGJRCXIO-JSLDZMDGSA-N
• XLogP: 5.91
• TPSA: 76.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.68
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[3-[(5-methyl-6H-indolo[2,3-b]quinolin-11-ylidene)amino]propylamino]butyl]indole-3-carboxylate?

The IUPAC name of methyl 1-[4-[3-[(5-methyl-6H-indolo[2,3-b]quinolin-11-ylidene)amino]propylamino]butyl]indole-3-carboxylate (CID 171935725) is methyl 1-[4-[3-[(5-methyl-6H-indolo[2,3-b]quinolin-11-ylidene)amino]propylamino]butyl]indole-3-carboxylate.

What is the SMILES notation for methyl 1-[4-[3-[(5-methyl-6H-indolo[2,3-b]quinolin-11-ylidene)amino]propylamino]butyl]indole-3-carboxylate?

The canonical SMILES for methyl 1-[4-[3-[(5-methyl-6H-indolo[2,3-b]quinolin-11-ylidene)amino]propylamino]butyl]indole-3-carboxylate is COC(=O)c1cn(CCCCNCCC/N=c2\c3ccccc3n(C)c3[nH]c4ccccc4c23)c2ccccc12.

What is the InChIKey of methyl 1-[4-[3-[(5-methyl-6H-indolo[2,3-b]quinolin-11-ylidene)amino]propylamino]butyl]indole-3-carboxylate?

The InChIKey is RPGMVXXGJRCXIO-JSLDZMDGSA-N. The full InChI is InChI=1S/C33H35N5O2/c1-37-28-16-7-5-14-25(28)31(30-24-13-3-6-15-27(24)36-32(30)37)35-20-11-19-34-18-9-10-21-38-22-26(33(39)40-2)23-12-4-8-17-29(23)38/h3-8,12-17,22,34,36H,9-11,18-21H2,1-2H3/b35-31+.

What are the key properties of methyl 1-[4-[3-[(5-methyl-6H-indolo[2,3-b]quinolin-11-ylidene)amino]propylamino]butyl]indole-3-carboxylate?

methyl 1-[4-[3-[(5-methyl-6H-indolo[2,3-b]quinolin-11-ylidene)amino]propylamino]butyl]indole-3-carboxylate has a molecular weight of 533.68 g/mol, XLogP of 5.91, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[4-[3-[(5-methyl-6H-indolo[2,3-b]quinolin-11-ylidene)amino]propylamino]butyl]indole-3-carboxylate is sourced from PubChem (CID 171935725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).