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

C31H33N5O4 — CID 137248544

IUPACmethyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-5-carboxylate
SMILESCOC(=O)c1ccc2[nH]c(O)c(/C(=N/c3ccc(N(C)C(=O)CN4CCN(C)CC4)cc3)c3ccccc3)c2c1
InChIInChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-19-22(31(39)40-3)9-14-26(25)33-30(28)38/h4-14,19,33,38H,15-18,20H2,1-3H3/b32-29+
InChIKeyXIMRJNBUWJTLAL-UUDCSCGESA-N
MW539.64 g/mol
LogP4.04
Rot. Bonds7

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

methyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-5-carboxylate (PubChem CID 137248544) has the molecular formula C31H33N5O4 and a molecular weight of 539.64 g/mol. Its IUPAC name is methyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-5-carboxylate
PubChem CID137248544
Molecular FormulaC31H33N5O4
Molecular Weight539.64 g/mol
Exact Mass539.25
IUPAC Namemethyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-5-carboxylate
SMILESCOC(=O)c1ccc2[nH]c(O)c(/C(=N/c3ccc(N(C)C(=O)CN4CCN(C)CC4)cc3)c3ccccc3)c2c1
InChIInChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-19-22(31(39)40-3)9-14-26(25)33-30(28)38/h4-14,19,33,38H,15-18,20H2,1-3H3/b32-29+
InChIKeyXIMRJNBUWJTLAL-UUDCSCGESA-N
XLogP4.04
TPSA101.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.64
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

Nintedanib
CID 135423438
Nintedanib carboxylic acid
CID 135461425
Nintedanib esylate
CID 135476717
(S)-(4-(2-((5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)(propyl)amino)ethyl)piperazin-1-yl)(1H-indol-2-yl)methanone
CID 45486362
Methyl 4-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]benzoate
CID 44143523
(Z)-N-Ethyl-N-methyl-2-oxo-3-(phenyl((4-(piperidin-1-ylmethyl)phenyl)amino)methylene)indoline-6-carboxamide
CID 135837779
(4-{2-[(5-Hydroxy-1,2,3,4-tetrahydro-naphthalen-2-yl)-propyl-amino]-ethyl}-piperazin-1-yl)-(1H-indol-2-yl)-methanone
CID 44188280
Nintedanib impurity E
CID 136242661
Nintedanib Impurity N2
CID 137301774
methyl 2-hydroxy-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indole-5-carboxylate
CID 142579240
Ethyl 1-oxo-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-6-carboxylate
CID 49830944
Ethyl 3-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]benzoate
CID 15951678

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-5-carboxylate?
The IUPAC name of methyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-5-carboxylate (CID 137248544) is methyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-5-carboxylate.
What is the SMILES notation for methyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-5-carboxylate?
The canonical SMILES for methyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-5-carboxylate is COC(=O)c1ccc2[nH]c(O)c(/C(=N/c3ccc(N(C)C(=O)CN4CCN(C)CC4)cc3)c3ccccc3)c2c1.
What is the InChIKey of methyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-5-carboxylate?
The InChIKey is XIMRJNBUWJTLAL-UUDCSCGESA-N. The full InChI is InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-19-22(31(39)40-3)9-14-26(25)33-30(28)38/h4-14,19,33,38H,15-18,20H2,1-3H3/b32-29+.
What are the key properties of methyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-5-carboxylate?
methyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-5-carboxylate has a molecular weight of 539.64 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-5-carboxylate is sourced from PubChem (CID 137248544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).