methyl 2-hydroxy-3-[N-[4-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]carbamoyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-1H-indole-6-carboxylate

C33H35N5O6 — CID 137215806

IUPACmethyl 2-hydroxy-3-[N-[4-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]carbamoyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-1H-indole-6-carboxylate
SMILESCOC(=O)c1cc2[nH]c(O)c(/C(=N/c3ccc(C(=O)NCC(=O)N4CCN(CCO)CC4)cc3)c3ccccc3)c2cc1C
InChIInChI=1S/C33H35N5O6/c1-21-18-26-27(19-25(21)33(43)44-2)36-32(42)29(26)30(22-6-4-3-5-7-22)35-24-10-8-23(9-11-24)31(41)34-20-28(40)38-14-12-37(13-15-38)16-17-39/h3-11,18-19,36,39,42H,12-17,20H2,1-2H3,(H,34,41)/b35-30+
InChIKeyLIGUZWPVQHNUKM-WUZYOQQESA-N
MW597.67 g/mol
LogP3.00
Rot. Bonds9

About methyl 2-hydroxy-3-[N-[4-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]carbamoyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-1H-indole-6-carboxylate

methyl 2-hydroxy-3-[N-[4-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]carbamoyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-1H-indole-6-carboxylate (PubChem CID 137215806) has the molecular formula C33H35N5O6 and a molecular weight of 597.67 g/mol. Its IUPAC name is methyl 2-hydroxy-3-[N-[4-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]carbamoyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-hydroxy-3-[N-[4-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]carbamoyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-1H-indole-6-carboxylate
PubChem CID137215806
Molecular FormulaC33H35N5O6
Molecular Weight597.67 g/mol
Exact Mass597.26
IUPAC Namemethyl 2-hydroxy-3-[N-[4-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]carbamoyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-1H-indole-6-carboxylate
SMILESCOC(=O)c1cc2[nH]c(O)c(/C(=N/c3ccc(C(=O)NCC(=O)N4CCN(CCO)CC4)cc3)c3ccccc3)c2cc1C
InChIInChI=1S/C33H35N5O6/c1-21-18-26-27(19-25(21)33(43)44-2)36-32(42)29(26)30(22-6-4-3-5-7-22)35-24-10-8-23(9-11-24)31(41)34-20-28(40)38-14-12-37(13-15-38)16-17-39/h3-11,18-19,36,39,42H,12-17,20H2,1-2H3,(H,34,41)/b35-30+
InChIKeyLIGUZWPVQHNUKM-WUZYOQQESA-N
XLogP3.00
TPSA147.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.67
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-hydroxy-3-[N-[4-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]carbamoyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-1H-indole-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-3-[N-[4-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]carbamoyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-1H-indole-6-carboxylate?
The IUPAC name of methyl 2-hydroxy-3-[N-[4-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]carbamoyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-1H-indole-6-carboxylate (CID 137215806) is methyl 2-hydroxy-3-[N-[4-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]carbamoyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-1H-indole-6-carboxylate.
What is the SMILES notation for methyl 2-hydroxy-3-[N-[4-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]carbamoyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-1H-indole-6-carboxylate?
The canonical SMILES for methyl 2-hydroxy-3-[N-[4-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]carbamoyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-1H-indole-6-carboxylate is COC(=O)c1cc2[nH]c(O)c(/C(=N/c3ccc(C(=O)NCC(=O)N4CCN(CCO)CC4)cc3)c3ccccc3)c2cc1C.
What is the InChIKey of methyl 2-hydroxy-3-[N-[4-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]carbamoyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-1H-indole-6-carboxylate?
The InChIKey is LIGUZWPVQHNUKM-WUZYOQQESA-N. The full InChI is InChI=1S/C33H35N5O6/c1-21-18-26-27(19-25(21)33(43)44-2)36-32(42)29(26)30(22-6-4-3-5-7-22)35-24-10-8-23(9-11-24)31(41)34-20-28(40)38-14-12-37(13-15-38)16-17-39/h3-11,18-19,36,39,42H,12-17,20H2,1-2H3,(H,34,41)/b35-30+.
What are the key properties of methyl 2-hydroxy-3-[N-[4-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]carbamoyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-1H-indole-6-carboxylate?
methyl 2-hydroxy-3-[N-[4-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]carbamoyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-1H-indole-6-carboxylate has a molecular weight of 597.67 g/mol, XLogP of 3.00, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-3-[N-[4-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]carbamoyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-1H-indole-6-carboxylate is sourced from PubChem (CID 137215806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).