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

C31H34N6O3 — CID 137293686

IUPAC2-hydroxy-N-methyl-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-5-carboxamide
SMILESCNC(=O)c1ccc2[nH]c(O)c(/C(=N/c3ccc(N(C)C(=O)CN4CCN(C)CC4)cc3)c3ccccc3)c2c1
InChIInChI=1S/C31H34N6O3/c1-32-30(39)22-9-14-26-25(19-22)28(31(40)34-26)29(21-7-5-4-6-8-21)33-23-10-12-24(13-11-23)36(3)27(38)20-37-17-15-35(2)16-18-37/h4-14,19,34,40H,15-18,20H2,1-3H3,(H,32,39)/b33-29+
InChIKeyJTHQJCKXYLPBGS-XPXRSFDGSA-N
MW538.65 g/mol
LogP3.61
Rot. Bonds7

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

2-hydroxy-N-methyl-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-5-carboxamide (PubChem CID 137293686) has the molecular formula C31H34N6O3 and a molecular weight of 538.65 g/mol. Its IUPAC name is 2-hydroxy-N-methyl-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-5-carboxamide.

Molecular Properties

Compound Name2-hydroxy-N-methyl-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-5-carboxamide
PubChem CID137293686
Molecular FormulaC31H34N6O3
Molecular Weight538.65 g/mol
Exact Mass538.27
IUPAC Name2-hydroxy-N-methyl-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-5-carboxamide
SMILESCNC(=O)c1ccc2[nH]c(O)c(/C(=N/c3ccc(N(C)C(=O)CN4CCN(C)CC4)cc3)c3ccccc3)c2c1
InChIInChI=1S/C31H34N6O3/c1-32-30(39)22-9-14-26-25(19-22)28(31(40)34-26)29(21-7-5-4-6-8-21)33-23-10-12-24(13-11-23)36(3)27(38)20-37-17-15-35(2)16-18-37/h4-14,19,34,40H,15-18,20H2,1-3H3,(H,32,39)/b33-29+
InChIKeyJTHQJCKXYLPBGS-XPXRSFDGSA-N
XLogP3.61
TPSA104.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.65
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-methyl-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-5-carboxamide?
The IUPAC name of 2-hydroxy-N-methyl-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-5-carboxamide (CID 137293686) is 2-hydroxy-N-methyl-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-5-carboxamide.
What is the SMILES notation for 2-hydroxy-N-methyl-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-5-carboxamide?
The canonical SMILES for 2-hydroxy-N-methyl-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-5-carboxamide is CNC(=O)c1ccc2[nH]c(O)c(/C(=N/c3ccc(N(C)C(=O)CN4CCN(C)CC4)cc3)c3ccccc3)c2c1.
What is the InChIKey of 2-hydroxy-N-methyl-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-5-carboxamide?
The InChIKey is JTHQJCKXYLPBGS-XPXRSFDGSA-N. The full InChI is InChI=1S/C31H34N6O3/c1-32-30(39)22-9-14-26-25(19-22)28(31(40)34-26)29(21-7-5-4-6-8-21)33-23-10-12-24(13-11-23)36(3)27(38)20-37-17-15-35(2)16-18-37/h4-14,19,34,40H,15-18,20H2,1-3H3,(H,32,39)/b33-29+.
What are the key properties of 2-hydroxy-N-methyl-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-5-carboxamide?
2-hydroxy-N-methyl-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-5-carboxamide has a molecular weight of 538.65 g/mol, XLogP of 3.61, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-methyl-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-5-carboxamide is sourced from PubChem (CID 137293686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).