methyl 2-hydroxy-3-[N-[4-[methyl-[(1-methylpiperidin-4-yl)carbamoyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate

C31H33N5O4 — CID 137003765

IUPACmethyl 2-hydroxy-3-[N-[4-[methyl-[(1-methylpiperidin-4-yl)carbamoyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(/C(=N/c3ccc(N(C)C(=O)NC4CCN(C)CC4)cc3)c3ccccc3)c(O)[nH]c2c1
InChIInChI=1S/C31H33N5O4/c1-35-17-15-23(16-18-35)33-31(39)36(2)24-12-10-22(11-13-24)32-28(20-7-5-4-6-8-20)27-25-14-9-21(30(38)40-3)19-26(25)34-29(27)37/h4-14,19,23,34,37H,15-18H2,1-3H3,(H,33,39)/b32-28+
InChIKeyRUHYPGMIXJYGFL-VEWQFJOQSA-N
MW539.64 g/mol
LogP5.07
Rot. Bonds6

About methyl 2-hydroxy-3-[N-[4-[methyl-[(1-methylpiperidin-4-yl)carbamoyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate

methyl 2-hydroxy-3-[N-[4-[methyl-[(1-methylpiperidin-4-yl)carbamoyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate (PubChem CID 137003765) 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-[(1-methylpiperidin-4-yl)carbamoyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-hydroxy-3-[N-[4-[methyl-[(1-methylpiperidin-4-yl)carbamoyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
PubChem CID137003765
Molecular FormulaC31H33N5O4
Molecular Weight539.64 g/mol
Exact Mass539.25
IUPAC Namemethyl 2-hydroxy-3-[N-[4-[methyl-[(1-methylpiperidin-4-yl)carbamoyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(/C(=N/c3ccc(N(C)C(=O)NC4CCN(C)CC4)cc3)c3ccccc3)c(O)[nH]c2c1
InChIInChI=1S/C31H33N5O4/c1-35-17-15-23(16-18-35)33-31(39)36(2)24-12-10-22(11-13-24)32-28(20-7-5-4-6-8-20)27-25-14-9-21(30(38)40-3)19-26(25)34-29(27)37/h4-14,19,23,34,37H,15-18H2,1-3H3,(H,33,39)/b32-28+
InChIKeyRUHYPGMIXJYGFL-VEWQFJOQSA-N
XLogP5.07
TPSA110.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.64
LogP ≤ 55.07
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 methyl 2-hydroxy-3-[N-[4-[methyl-[(1-methylpiperidin-4-yl)carbamoyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate?
The IUPAC name of methyl 2-hydroxy-3-[N-[4-[methyl-[(1-methylpiperidin-4-yl)carbamoyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate (CID 137003765) is methyl 2-hydroxy-3-[N-[4-[methyl-[(1-methylpiperidin-4-yl)carbamoyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate.
What is the SMILES notation for methyl 2-hydroxy-3-[N-[4-[methyl-[(1-methylpiperidin-4-yl)carbamoyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate?
The canonical SMILES for methyl 2-hydroxy-3-[N-[4-[methyl-[(1-methylpiperidin-4-yl)carbamoyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate is COC(=O)c1ccc2c(/C(=N/c3ccc(N(C)C(=O)NC4CCN(C)CC4)cc3)c3ccccc3)c(O)[nH]c2c1.
What is the InChIKey of methyl 2-hydroxy-3-[N-[4-[methyl-[(1-methylpiperidin-4-yl)carbamoyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate?
The InChIKey is RUHYPGMIXJYGFL-VEWQFJOQSA-N. The full InChI is InChI=1S/C31H33N5O4/c1-35-17-15-23(16-18-35)33-31(39)36(2)24-12-10-22(11-13-24)32-28(20-7-5-4-6-8-20)27-25-14-9-21(30(38)40-3)19-26(25)34-29(27)37/h4-14,19,23,34,37H,15-18H2,1-3H3,(H,33,39)/b32-28+.
What are the key properties of methyl 2-hydroxy-3-[N-[4-[methyl-[(1-methylpiperidin-4-yl)carbamoyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate?
methyl 2-hydroxy-3-[N-[4-[methyl-[(1-methylpiperidin-4-yl)carbamoyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate has a molecular weight of 539.64 g/mol, XLogP of 5.07, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-3-[N-[4-[methyl-[(1-methylpiperidin-4-yl)carbamoyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate is sourced from PubChem (CID 137003765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).