2-[3-[(E)-2-amino-1-[amino(methyl)amino]-2-ethoxyethenyl]-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol;benzene

C31H41N5O3 — CID 144877531

About 2-[3-[(E)-2-amino-1-[amino(methyl)amino]-2-ethoxyethenyl]-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol;benzene

2-[3-[(E)-2-amino-1-[amino(methyl)amino]-2-ethoxyethenyl]-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol;benzene (PubChem CID 144877531) has the molecular formula C31H41N5O3 and a molecular weight of 531.70 g/mol. Its IUPAC name is 2-[3-[(E)-2-amino-1-[amino(methyl)amino]-2-ethoxyethenyl]-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol;benzene.

Molecular Properties

• Compound Name: 2-[3-[(E)-2-amino-1-[amino(methyl)amino]-2-ethoxyethenyl]-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol;benzene
• PubChem CID: 144877531
• Molecular Formula: C31H41N5O3
• Molecular Weight: 531.70 g/mol
• Exact Mass: 531.32
• IUPAC Name: 2-[3-[(E)-2-amino-1-[amino(methyl)amino]-2-ethoxyethenyl]-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol;benzene
• SMILES: CCO/C(N)=C(\c1cnc2c3ccc(C(C)(C)O)cc3n(CC3CCOCC3)c2c1)N(C)N.c1ccccc1
• InChI: InChI=1S/C25H35N5O3.C6H6/c1-5-33-24(26)23(29(4)27)17-12-21-22(28-14-17)19-7-6-18(25(2,3)31)13-20(19)30(21)15-16-8-10-32-11-9-16;1-2-4-6-5-3-1/h6-7,12-14,16,31H,5,8-11,15,26-27H2,1-4H3;1-6H/b24-23+
• InChIKey: LLJUXLMLFVGWJS-XMXXDQCKSA-N
• XLogP: 4.96
• TPSA: 111.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.70
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-2-amino-1-[amino(methyl)amino]-2-ethoxyethenyl]-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol;benzene?

The IUPAC name of 2-[3-[(E)-2-amino-1-[amino(methyl)amino]-2-ethoxyethenyl]-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol;benzene (CID 144877531) is 2-[3-[(E)-2-amino-1-[amino(methyl)amino]-2-ethoxyethenyl]-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol;benzene.

What is the SMILES notation for 2-[3-[(E)-2-amino-1-[amino(methyl)amino]-2-ethoxyethenyl]-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol;benzene?

The canonical SMILES for 2-[3-[(E)-2-amino-1-[amino(methyl)amino]-2-ethoxyethenyl]-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol;benzene is CCO/C(N)=C(\c1cnc2c3ccc(C(C)(C)O)cc3n(CC3CCOCC3)c2c1)N(C)N.c1ccccc1.

What is the InChIKey of 2-[3-[(E)-2-amino-1-[amino(methyl)amino]-2-ethoxyethenyl]-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol;benzene?

The InChIKey is LLJUXLMLFVGWJS-XMXXDQCKSA-N. The full InChI is InChI=1S/C25H35N5O3.C6H6/c1-5-33-24(26)23(29(4)27)17-12-21-22(28-14-17)19-7-6-18(25(2,3)31)13-20(19)30(21)15-16-8-10-32-11-9-16;1-2-4-6-5-3-1/h6-7,12-14,16,31H,5,8-11,15,26-27H2,1-4H3;1-6H/b24-23+;.

What are the key properties of 2-[3-[(E)-2-amino-1-[amino(methyl)amino]-2-ethoxyethenyl]-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol;benzene?

2-[3-[(E)-2-amino-1-[amino(methyl)amino]-2-ethoxyethenyl]-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol;benzene has a molecular weight of 531.70 g/mol, XLogP of 4.96, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(E)-2-amino-1-[amino(methyl)amino]-2-ethoxyethenyl]-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol;benzene is sourced from PubChem (CID 144877531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).