2-[3-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-9-fluoro-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol

C24H32FN5O2 — CID 138527891

About 2-[3-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-9-fluoro-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol

2-[3-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-9-fluoro-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol (PubChem CID 138527891) has the molecular formula C24H32FN5O2 and a molecular weight of 441.55 g/mol. Its IUPAC name is 2-[3-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-9-fluoro-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[3-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-9-fluoro-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol
• PubChem CID: 138527891
• Molecular Formula: C24H32FN5O2
• Molecular Weight: 441.55 g/mol
• Exact Mass: 441.25
• IUPAC Name: 2-[3-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-9-fluoro-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol
• SMILES: C/C(N)=C(\c1cnc2c3c(F)cc(C(C)(C)O)cc3n(CC3CCOCC3)c2c1)N(C)N
• InChI: InChI=1S/C24H32FN5O2/c1-14(26)23(29(4)27)16-9-20-22(28-12-16)21-18(25)10-17(24(2,3)31)11-19(21)30(20)13-15-5-7-32-8-6-15/h9-12,15,31H,5-8,13,26-27H2,1-4H3/b23-14-
• InChIKey: UWZZEQXVZUUBKV-UCQKPKSFSA-N
• XLogP: 3.44
• TPSA: 102.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.55
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', '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-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-9-fluoro-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol?

The IUPAC name of 2-[3-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-9-fluoro-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol (CID 138527891) is 2-[3-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-9-fluoro-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol.

What is the SMILES notation for 2-[3-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-9-fluoro-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol?

The canonical SMILES for 2-[3-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-9-fluoro-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol is C/C(N)=C(\c1cnc2c3c(F)cc(C(C)(C)O)cc3n(CC3CCOCC3)c2c1)N(C)N.

What is the InChIKey of 2-[3-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-9-fluoro-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol?

The InChIKey is UWZZEQXVZUUBKV-UCQKPKSFSA-N. The full InChI is InChI=1S/C24H32FN5O2/c1-14(26)23(29(4)27)16-9-20-22(28-12-16)21-18(25)10-17(24(2,3)31)11-19(21)30(20)13-15-5-7-32-8-6-15/h9-12,15,31H,5-8,13,26-27H2,1-4H3/b23-14-.

What are the key properties of 2-[3-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-9-fluoro-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol?

2-[3-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-9-fluoro-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol has a molecular weight of 441.55 g/mol, XLogP of 3.44, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-9-fluoro-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol is sourced from PubChem (CID 138527891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).