methyl 2-hydroxy-3-[C-[4-(2-hydroxyethyl)phenyl]-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-1H-indole-5-carboxylate

About methyl 2-hydroxy-3-[C-[4-(2-hydroxyethyl)phenyl]-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-1H-indole-5-carboxylate

methyl 2-hydroxy-3-[C-[4-(2-hydroxyethyl)phenyl]-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-1H-indole-5-carboxylate (PubChem CID 142420985) has the molecular formula C33H37N5O5 and a molecular weight of 583.69 g/mol. Its IUPAC name is methyl 2-hydroxy-3-[C-[4-(2-hydroxyethyl)phenyl]-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-1H-indole-5-carboxylate.

Molecular Properties

Compound Name	methyl 2-hydroxy-3-[C-[4-(2-hydroxyethyl)phenyl]-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-1H-indole-5-carboxylate
PubChem CID	142420985
Molecular Formula	C33H37N5O5
Molecular Weight	583.69 g/mol
Exact Mass	583.28
IUPAC Name	methyl 2-hydroxy-3-[C-[4-(2-hydroxyethyl)phenyl]-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-1H-indole-5-carboxylate
SMILES	COC(=O)c1ccc2[nH]c(O)c(/C(=N/c3ccc(N(C)C(=O)CN4CCN(C)CC4)cc3)c3ccc(CCO)cc3)c2c1
InChI	InChI=1S/C33H37N5O5/c1-36-15-17-38(18-16-36)21-29(40)37(2)26-11-9-25(10-12-26)34-31(23-6-4-22(5-7-23)14-19-39)30-27-20-24(33(42)43-3)8-13-28(27)35-32(30)41/h4-13,20,35,39,41H,14-19,21H2,1-3H3/b34-31+
InChIKey	BCMDYIWXIIEICG-WUVHBKSUSA-N
XLogP	3.57
TPSA	121.70 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	9
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.69
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-3-[C-[4-(2-hydroxyethyl)phenyl]-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-1H-indole-5-carboxylate?

The IUPAC name of methyl 2-hydroxy-3-[C-[4-(2-hydroxyethyl)phenyl]-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-1H-indole-5-carboxylate (CID 142420985) is methyl 2-hydroxy-3-[C-[4-(2-hydroxyethyl)phenyl]-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-1H-indole-5-carboxylate.

What is the SMILES notation for methyl 2-hydroxy-3-[C-[4-(2-hydroxyethyl)phenyl]-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-1H-indole-5-carboxylate?

The canonical SMILES for methyl 2-hydroxy-3-[C-[4-(2-hydroxyethyl)phenyl]-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-1H-indole-5-carboxylate is COC(=O)c1ccc2[nH]c(O)c(/C(=N/c3ccc(N(C)C(=O)CN4CCN(C)CC4)cc3)c3ccc(CCO)cc3)c2c1.

What is the InChIKey of methyl 2-hydroxy-3-[C-[4-(2-hydroxyethyl)phenyl]-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-1H-indole-5-carboxylate?

The InChIKey is BCMDYIWXIIEICG-WUVHBKSUSA-N. The full InChI is InChI=1S/C33H37N5O5/c1-36-15-17-38(18-16-36)21-29(40)37(2)26-11-9-25(10-12-26)34-31(23-6-4-22(5-7-23)14-19-39)30-27-20-24(33(42)43-3)8-13-28(27)35-32(30)41/h4-13,20,35,39,41H,14-19,21H2,1-3H3/b34-31+.

What are the key properties of methyl 2-hydroxy-3-[C-[4-(2-hydroxyethyl)phenyl]-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-1H-indole-5-carboxylate?

methyl 2-hydroxy-3-[C-[4-(2-hydroxyethyl)phenyl]-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-1H-indole-5-carboxylate has a molecular weight of 583.69 g/mol, XLogP of 3.57, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-hydroxy-3-[C-[4-(2-hydroxyethyl)phenyl]-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-1H-indole-5-carboxylate is sourced from PubChem (CID 142420985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).