cyclopentylmethyl 2-hydroxy-3-[N-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate

C37H41N5O4 — CID 136600557

IUPACcyclopentylmethyl 2-hydroxy-3-[N-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
SMILESCN1CCN(CC(=O)N2CCc3cc(/N=C(\c4ccccc4)c4c(O)[nH]c5cc(C(=O)OCC6CCCC6)ccc45)ccc32)CC1
InChIInChI=1S/C37H41N5O4/c1-40-17-19-41(20-18-40)23-33(43)42-16-15-27-21-29(12-14-32(27)42)38-35(26-9-3-2-4-10-26)34-30-13-11-28(22-31(30)39-36(34)44)37(45)46-24-25-7-5-6-8-25/h2-4,9-14,21-22,25,39,44H,5-8,15-20,23-24H2,1H3/b38-35+
InChIKeyXLUIRCYCKNHXLH-OBEQGSJMSA-N
MW619.77 g/mol
LogP5.53
Rot. Bonds8

About cyclopentylmethyl 2-hydroxy-3-[N-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate

cyclopentylmethyl 2-hydroxy-3-[N-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate (PubChem CID 136600557) has the molecular formula C37H41N5O4 and a molecular weight of 619.77 g/mol. Its IUPAC name is cyclopentylmethyl 2-hydroxy-3-[N-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate.

Molecular Properties

Compound Namecyclopentylmethyl 2-hydroxy-3-[N-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
PubChem CID136600557
Molecular FormulaC37H41N5O4
Molecular Weight619.77 g/mol
Exact Mass619.32
IUPAC Namecyclopentylmethyl 2-hydroxy-3-[N-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
SMILESCN1CCN(CC(=O)N2CCc3cc(/N=C(\c4ccccc4)c4c(O)[nH]c5cc(C(=O)OCC6CCCC6)ccc45)ccc32)CC1
InChIInChI=1S/C37H41N5O4/c1-40-17-19-41(20-18-40)23-33(43)42-16-15-27-21-29(12-14-32(27)42)38-35(26-9-3-2-4-10-26)34-30-13-11-28(22-31(30)39-36(34)44)37(45)46-24-25-7-5-6-8-25/h2-4,9-14,21-22,25,39,44H,5-8,15-20,23-24H2,1H3/b38-35+
InChIKeyXLUIRCYCKNHXLH-OBEQGSJMSA-N
XLogP5.53
TPSA101.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.77
LogP ≤ 55.53
H-Bond Donors ≤ 52
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 cyclopentylmethyl 2-hydroxy-3-[N-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate?
The IUPAC name of cyclopentylmethyl 2-hydroxy-3-[N-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate (CID 136600557) is cyclopentylmethyl 2-hydroxy-3-[N-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate.
What is the SMILES notation for cyclopentylmethyl 2-hydroxy-3-[N-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate?
The canonical SMILES for cyclopentylmethyl 2-hydroxy-3-[N-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate is CN1CCN(CC(=O)N2CCc3cc(/N=C(\c4ccccc4)c4c(O)[nH]c5cc(C(=O)OCC6CCCC6)ccc45)ccc32)CC1.
What is the InChIKey of cyclopentylmethyl 2-hydroxy-3-[N-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate?
The InChIKey is XLUIRCYCKNHXLH-OBEQGSJMSA-N. The full InChI is InChI=1S/C37H41N5O4/c1-40-17-19-41(20-18-40)23-33(43)42-16-15-27-21-29(12-14-32(27)42)38-35(26-9-3-2-4-10-26)34-30-13-11-28(22-31(30)39-36(34)44)37(45)46-24-25-7-5-6-8-25/h2-4,9-14,21-22,25,39,44H,5-8,15-20,23-24H2,1H3/b38-35+.
What are the key properties of cyclopentylmethyl 2-hydroxy-3-[N-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate?
cyclopentylmethyl 2-hydroxy-3-[N-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate has a molecular weight of 619.77 g/mol, XLogP of 5.53, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentylmethyl 2-hydroxy-3-[N-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate is sourced from PubChem (CID 136600557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).