[9-[2-carboxy-5-[3-[4-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methylcarbamoyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]indol-1-yl]propylcarbamoyl]phenyl]-6-(dimethylamino)-3H-xanthen-3-yl]-methylazanium

C56H62N9O6+ — CID 145078777

About [9-[2-carboxy-5-[3-[4-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methylcarbamoyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]indol-1-yl]propylcarbamoyl]phenyl]-6-(dimethylamino)-3H-xanthen-3-yl]-methylazanium

[9-[2-carboxy-5-[3-[4-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methylcarbamoyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]indol-1-yl]propylcarbamoyl]phenyl]-6-(dimethylamino)-3H-xanthen-3-yl]-methylazanium (PubChem CID 145078777) has the molecular formula C56H62N9O6+ and a molecular weight of 957.17 g/mol. Its IUPAC name is [9-[2-carboxy-5-[3-[4-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methylcarbamoyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]indol-1-yl]propylcarbamoyl]phenyl]-6-(dimethylamino)-3H-xanthen-3-yl]-methylazanium.

Molecular Properties

• Compound Name: [9-[2-carboxy-5-[3-[4-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methylcarbamoyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]indol-1-yl]propylcarbamoyl]phenyl]-6-(dimethylamino)-3H-xanthen-3-yl]-methylazanium
• PubChem CID: 145078777
• Molecular Formula: C56H62N9O6+
• Molecular Weight: 957.17 g/mol
• Exact Mass: 956.48
• IUPAC Name: [9-[2-carboxy-5-[3-[4-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methylcarbamoyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]indol-1-yl]propylcarbamoyl]phenyl]-6-(dimethylamino)-3H-xanthen-3-yl]-methylazanium
• SMILES: CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C)CC3)nc2)cc2c1ccn2CCCNC(=O)c1ccc(C(=O)O)c(C2=C3C=CC([NH2+]C)C=C3Oc3cc(N(C)C)ccc32)c1
• InChI: InChI=1S/C56H61N9O6/c1-7-9-35-26-34(2)61-55(68)47(35)33-60-54(67)46-28-38(37-11-17-51(59-32-37)65-24-22-63(6)23-25-65)29-48-41(46)18-21-64(48)20-8-19-58-53(66)36-10-14-42(56(69)70)45(27-36)52-43-15-12-39(57-3)30-49(43)71-50-31-40(62(4)5)13-16-44(50)52/h10-18,21,26-32,39,57H,7-9,19-20,22-25,33H2,1-6H3,(H,58,66)(H,60,67)(H,61,68)(H,69,70)/p+1
• InChIKey: XQMFDJZFKPEDGR-UHFFFAOYSA-O
• XLogP: 6.13
• TPSA: 181.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	957.17
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [9-[2-carboxy-5-[3-[4-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methylcarbamoyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]indol-1-yl]propylcarbamoyl]phenyl]-6-(dimethylamino)-3H-xanthen-3-yl]-methylazanium?

The IUPAC name of [9-[2-carboxy-5-[3-[4-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methylcarbamoyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]indol-1-yl]propylcarbamoyl]phenyl]-6-(dimethylamino)-3H-xanthen-3-yl]-methylazanium (CID 145078777) is [9-[2-carboxy-5-[3-[4-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methylcarbamoyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]indol-1-yl]propylcarbamoyl]phenyl]-6-(dimethylamino)-3H-xanthen-3-yl]-methylazanium.

What is the SMILES notation for [9-[2-carboxy-5-[3-[4-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methylcarbamoyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]indol-1-yl]propylcarbamoyl]phenyl]-6-(dimethylamino)-3H-xanthen-3-yl]-methylazanium?

The canonical SMILES for [9-[2-carboxy-5-[3-[4-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methylcarbamoyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]indol-1-yl]propylcarbamoyl]phenyl]-6-(dimethylamino)-3H-xanthen-3-yl]-methylazanium is CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C)CC3)nc2)cc2c1ccn2CCCNC(=O)c1ccc(C(=O)O)c(C2=C3C=CC([NH2+]C)C=C3Oc3cc(N(C)C)ccc32)c1.

What is the InChIKey of [9-[2-carboxy-5-[3-[4-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methylcarbamoyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]indol-1-yl]propylcarbamoyl]phenyl]-6-(dimethylamino)-3H-xanthen-3-yl]-methylazanium?

The InChIKey is XQMFDJZFKPEDGR-UHFFFAOYSA-O. The full InChI is InChI=1S/C56H61N9O6/c1-7-9-35-26-34(2)61-55(68)47(35)33-60-54(67)46-28-38(37-11-17-51(59-32-37)65-24-22-63(6)23-25-65)29-48-41(46)18-21-64(48)20-8-19-58-53(66)36-10-14-42(56(69)70)45(27-36)52-43-15-12-39(57-3)30-49(43)71-50-31-40(62(4)5)13-16-44(50)52/h10-18,21,26-32,39,57H,7-9,19-20,22-25,33H2,1-6H3,(H,58,66)(H,60,67)(H,61,68)(H,69,70)/p+1.

What are the key properties of [9-[2-carboxy-5-[3-[4-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methylcarbamoyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]indol-1-yl]propylcarbamoyl]phenyl]-6-(dimethylamino)-3H-xanthen-3-yl]-methylazanium?

[9-[2-carboxy-5-[3-[4-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methylcarbamoyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]indol-1-yl]propylcarbamoyl]phenyl]-6-(dimethylamino)-3H-xanthen-3-yl]-methylazanium has a molecular weight of 957.17 g/mol, XLogP of 6.13, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[2-carboxy-5-[3-[4-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methylcarbamoyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]indol-1-yl]propylcarbamoyl]phenyl]-6-(dimethylamino)-3H-xanthen-3-yl]-methylazanium is sourced from PubChem (CID 145078777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).