1-[amino-[(Z)-2-aminoethenyl]amino]-3-[4-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-id-1-yl)phenoxy]propan-2-ol;1-hydroperoxybut-2-yne;yttrium

C26H31ClN5O4Y- — CID 145496040

About 1-[amino-[(Z)-2-aminoethenyl]amino]-3-[4-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-id-1-yl)phenoxy]propan-2-ol;1-hydroperoxybut-2-yne;yttrium

1-[amino-[(Z)-2-aminoethenyl]amino]-3-[4-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-id-1-yl)phenoxy]propan-2-ol;1-hydroperoxybut-2-yne;yttrium (PubChem CID 145496040) has the molecular formula C26H31ClN5O4Y- and a molecular weight of 601.92 g/mol. Its IUPAC name is 1-[amino-[(Z)-2-aminoethenyl]amino]-3-[4-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-id-1-yl)phenoxy]propan-2-ol;1-hydroperoxybut-2-yne;yttrium.

Molecular Properties

• Compound Name: 1-[amino-[(Z)-2-aminoethenyl]amino]-3-[4-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-id-1-yl)phenoxy]propan-2-ol;1-hydroperoxybut-2-yne;yttrium
• PubChem CID: 145496040
• Molecular Formula: C26H31ClN5O4Y-
• Molecular Weight: 601.92 g/mol
• Exact Mass: 601.11
• IUPAC Name: 1-[amino-[(Z)-2-aminoethenyl]amino]-3-[4-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-id-1-yl)phenoxy]propan-2-ol;1-hydroperoxybut-2-yne;yttrium
• SMILES: CC#CCOO.N/C=C\N(N)CC(O)COc1ccc(C2[N-]CCc3c2[nH]c2ccc(Cl)cc32)cc1.[Y]
• InChI: InChI=1S/C22H25ClN5O2.C4H6O2.Y/c23-15-3-6-20-19(11-15)18-7-9-26-21(22(18)27-20)14-1-4-17(5-2-14)30-13-16(29)12-28(25)10-8-24;1-2-3-4-6-5;/h1-6,8,10-11,16,21,27,29H,7,9,12-13,24-25H2;5H,4H2,1H3;/q-1;;/b10-8-
• InChIKey: NJEGOEYCHQYYGI-GPWRMYTLSA-N
• XLogP: 3.68
• TPSA: 144.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.92
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[amino-[(Z)-2-aminoethenyl]amino]-3-[4-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-id-1-yl)phenoxy]propan-2-ol;1-hydroperoxybut-2-yne;yttrium?

The IUPAC name of 1-[amino-[(Z)-2-aminoethenyl]amino]-3-[4-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-id-1-yl)phenoxy]propan-2-ol;1-hydroperoxybut-2-yne;yttrium (CID 145496040) is 1-[amino-[(Z)-2-aminoethenyl]amino]-3-[4-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-id-1-yl)phenoxy]propan-2-ol;1-hydroperoxybut-2-yne;yttrium.

What is the SMILES notation for 1-[amino-[(Z)-2-aminoethenyl]amino]-3-[4-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-id-1-yl)phenoxy]propan-2-ol;1-hydroperoxybut-2-yne;yttrium?

The canonical SMILES for 1-[amino-[(Z)-2-aminoethenyl]amino]-3-[4-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-id-1-yl)phenoxy]propan-2-ol;1-hydroperoxybut-2-yne;yttrium is CC#CCOO.N/C=C\N(N)CC(O)COc1ccc(C2[N-]CCc3c2[nH]c2ccc(Cl)cc32)cc1.[Y].

What is the InChIKey of 1-[amino-[(Z)-2-aminoethenyl]amino]-3-[4-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-id-1-yl)phenoxy]propan-2-ol;1-hydroperoxybut-2-yne;yttrium?

The InChIKey is NJEGOEYCHQYYGI-GPWRMYTLSA-N. The full InChI is InChI=1S/C22H25ClN5O2.C4H6O2.Y/c23-15-3-6-20-19(11-15)18-7-9-26-21(22(18)27-20)14-1-4-17(5-2-14)30-13-16(29)12-28(25)10-8-24;1-2-3-4-6-5;/h1-6,8,10-11,16,21,27,29H,7,9,12-13,24-25H2;5H,4H2,1H3;/q-1;;/b10-8-;;.

What are the key properties of 1-[amino-[(Z)-2-aminoethenyl]amino]-3-[4-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-id-1-yl)phenoxy]propan-2-ol;1-hydroperoxybut-2-yne;yttrium?

1-[amino-[(Z)-2-aminoethenyl]amino]-3-[4-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-id-1-yl)phenoxy]propan-2-ol;1-hydroperoxybut-2-yne;yttrium has a molecular weight of 601.92 g/mol, XLogP of 3.68, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[amino-[(Z)-2-aminoethenyl]amino]-3-[4-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-id-1-yl)phenoxy]propan-2-ol;1-hydroperoxybut-2-yne;yttrium is sourced from PubChem (CID 145496040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).