2-[3-[(E)-2-amino-1-[amino(methyl)amino]-2-bromoethenyl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol

C29H34BrN5O2 — CID 144877554

About 2-[3-[(E)-2-amino-1-[amino(methyl)amino]-2-bromoethenyl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol

2-[3-[(E)-2-amino-1-[amino(methyl)amino]-2-bromoethenyl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol (PubChem CID 144877554) has the molecular formula C29H34BrN5O2 and a molecular weight of 564.53 g/mol. Its IUPAC name is 2-[3-[(E)-2-amino-1-[amino(methyl)amino]-2-bromoethenyl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[3-[(E)-2-amino-1-[amino(methyl)amino]-2-bromoethenyl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
• PubChem CID: 144877554
• Molecular Formula: C29H34BrN5O2
• Molecular Weight: 564.53 g/mol
• Exact Mass: 563.19
• IUPAC Name: 2-[3-[(E)-2-amino-1-[amino(methyl)amino]-2-bromoethenyl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
• SMILES: CN(N)/C(=C(\N)Br)c1cnc2c3ccc(C(C)(C)O)cc3n(C(c3ccccc3)C3CCOCC3)c2c1
• InChI: InChI=1S/C29H34BrN5O2/c1-29(2,36)21-9-10-22-23(16-21)35(24-15-20(17-33-25(22)24)27(28(30)31)34(3)32)26(18-7-5-4-6-8-18)19-11-13-37-14-12-19/h4-10,15-17,19,26,36H,11-14,31-32H2,1-3H3/b28-27-
• InChIKey: UNYJVSUJQZIMQG-DQSJHHFOSA-N
• XLogP: 5.22
• TPSA: 102.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.53
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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-bromoethenyl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol?

The IUPAC name of 2-[3-[(E)-2-amino-1-[amino(methyl)amino]-2-bromoethenyl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol (CID 144877554) is 2-[3-[(E)-2-amino-1-[amino(methyl)amino]-2-bromoethenyl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol.

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

The canonical SMILES for 2-[3-[(E)-2-amino-1-[amino(methyl)amino]-2-bromoethenyl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol is CN(N)/C(=C(\N)Br)c1cnc2c3ccc(C(C)(C)O)cc3n(C(c3ccccc3)C3CCOCC3)c2c1.

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

The InChIKey is UNYJVSUJQZIMQG-DQSJHHFOSA-N. The full InChI is InChI=1S/C29H34BrN5O2/c1-29(2,36)21-9-10-22-23(16-21)35(24-15-20(17-33-25(22)24)27(28(30)31)34(3)32)26(18-7-5-4-6-8-18)19-11-13-37-14-12-19/h4-10,15-17,19,26,36H,11-14,31-32H2,1-3H3/b28-27-.

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

2-[3-[(E)-2-amino-1-[amino(methyl)amino]-2-bromoethenyl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol has a molecular weight of 564.53 g/mol, XLogP of 5.22, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(E)-2-amino-1-[amino(methyl)amino]-2-bromoethenyl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol is sourced from PubChem (CID 144877554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).