methyl 2-hydroxy-3-[N-[4-[[(4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-methylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-1H-indole-6-carboxylate

C31H32N4O5 — CID 145365442

IUPACmethyl 2-hydroxy-3-[N-[4-[[(4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-methylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-1H-indole-6-carboxylate
SMILESCOC(=O)c1cc2[nH]c(O)c(/C(=N/c3ccc(C(=O)N(C)C4CN(C)C[C@@H]4O)cc3)c3ccccc3)c2cc1C
InChIInChI=1S/C31H32N4O5/c1-18-14-23-24(15-22(18)31(39)40-4)33-29(37)27(23)28(19-8-6-5-7-9-19)32-21-12-10-20(11-13-21)30(38)35(3)25-16-34(2)17-26(25)36/h5-15,25-26,33,36-37H,16-17H2,1-4H3/b32-28+/t25?,26-/m0/s1
InChIKeyRGFJYINGFCLUNL-RUWPNVSLSA-N
MW540.62 g/mol
LogP3.88
Rot. Bonds6

About methyl 2-hydroxy-3-[N-[4-[[(4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-methylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-1H-indole-6-carboxylate

methyl 2-hydroxy-3-[N-[4-[[(4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-methylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-1H-indole-6-carboxylate (PubChem CID 145365442) has the molecular formula C31H32N4O5 and a molecular weight of 540.62 g/mol. Its IUPAC name is methyl 2-hydroxy-3-[N-[4-[[(4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-methylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-hydroxy-3-[N-[4-[[(4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-methylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-1H-indole-6-carboxylate
PubChem CID145365442
Molecular FormulaC31H32N4O5
Molecular Weight540.62 g/mol
Exact Mass540.24
IUPAC Namemethyl 2-hydroxy-3-[N-[4-[[(4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-methylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-1H-indole-6-carboxylate
SMILESCOC(=O)c1cc2[nH]c(O)c(/C(=N/c3ccc(C(=O)N(C)C4CN(C)C[C@@H]4O)cc3)c3ccccc3)c2cc1C
InChIInChI=1S/C31H32N4O5/c1-18-14-23-24(15-22(18)31(39)40-4)33-29(37)27(23)28(19-8-6-5-7-9-19)32-21-12-10-20(11-13-21)30(38)35(3)25-16-34(2)17-26(25)36/h5-15,25-26,33,36-37H,16-17H2,1-4H3/b32-28+/t25?,26-/m0/s1
InChIKeyRGFJYINGFCLUNL-RUWPNVSLSA-N
XLogP3.88
TPSA118.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.62
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[[(4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-methylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-1H-indole-6-carboxylate?
The IUPAC name of methyl 2-hydroxy-3-[N-[4-[[(4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-methylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-1H-indole-6-carboxylate (CID 145365442) is methyl 2-hydroxy-3-[N-[4-[[(4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-methylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-1H-indole-6-carboxylate.
What is the SMILES notation for methyl 2-hydroxy-3-[N-[4-[[(4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-methylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-1H-indole-6-carboxylate?
The canonical SMILES for methyl 2-hydroxy-3-[N-[4-[[(4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-methylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-1H-indole-6-carboxylate is COC(=O)c1cc2[nH]c(O)c(/C(=N/c3ccc(C(=O)N(C)C4CN(C)C[C@@H]4O)cc3)c3ccccc3)c2cc1C.
What is the InChIKey of methyl 2-hydroxy-3-[N-[4-[[(4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-methylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-1H-indole-6-carboxylate?
The InChIKey is RGFJYINGFCLUNL-RUWPNVSLSA-N. The full InChI is InChI=1S/C31H32N4O5/c1-18-14-23-24(15-22(18)31(39)40-4)33-29(37)27(23)28(19-8-6-5-7-9-19)32-21-12-10-20(11-13-21)30(38)35(3)25-16-34(2)17-26(25)36/h5-15,25-26,33,36-37H,16-17H2,1-4H3/b32-28+/t25?,26-/m0/s1.
What are the key properties of methyl 2-hydroxy-3-[N-[4-[[(4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-methylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-1H-indole-6-carboxylate?
methyl 2-hydroxy-3-[N-[4-[[(4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-methylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-1H-indole-6-carboxylate has a molecular weight of 540.62 g/mol, XLogP of 3.88, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-3-[N-[4-[[(4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-methylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-1H-indole-6-carboxylate is sourced from PubChem (CID 145365442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).