ethyl 2-hydroxy-3-[N-[1-(2-morpholin-2-ylacetyl)-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate

C32H32N4O5 — CID 136981271

IUPACethyl 2-hydroxy-3-[N-[1-(2-morpholin-2-ylacetyl)-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(/C(=N/c3ccc4c(c3)CCN4C(=O)CC3CNCCO3)c3ccccc3)c(O)[nH]c2c1
InChIInChI=1S/C32H32N4O5/c1-2-40-32(39)22-8-10-25-26(17-22)35-31(38)29(25)30(20-6-4-3-5-7-20)34-23-9-11-27-21(16-23)12-14-36(27)28(37)18-24-19-33-13-15-41-24/h3-11,16-17,24,33,35,38H,2,12-15,18-19H2,1H3/b34-30+
InChIKeyTWGBIEQBFCLRAA-VBMGMRCRSA-N
MW552.63 g/mol
LogP4.49
Rot. Bonds7

About ethyl 2-hydroxy-3-[N-[1-(2-morpholin-2-ylacetyl)-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate

ethyl 2-hydroxy-3-[N-[1-(2-morpholin-2-ylacetyl)-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate (PubChem CID 136981271) has the molecular formula C32H32N4O5 and a molecular weight of 552.63 g/mol. Its IUPAC name is ethyl 2-hydroxy-3-[N-[1-(2-morpholin-2-ylacetyl)-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-hydroxy-3-[N-[1-(2-morpholin-2-ylacetyl)-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
PubChem CID136981271
Molecular FormulaC32H32N4O5
Molecular Weight552.63 g/mol
Exact Mass552.24
IUPAC Nameethyl 2-hydroxy-3-[N-[1-(2-morpholin-2-ylacetyl)-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(/C(=N/c3ccc4c(c3)CCN4C(=O)CC3CNCCO3)c3ccccc3)c(O)[nH]c2c1
InChIInChI=1S/C32H32N4O5/c1-2-40-32(39)22-8-10-25-26(17-22)35-31(38)29(25)30(20-6-4-3-5-7-20)34-23-9-11-27-21(16-23)12-14-36(27)28(37)18-24-19-33-13-15-41-24/h3-11,16-17,24,33,35,38H,2,12-15,18-19H2,1H3/b34-30+
InChIKeyTWGBIEQBFCLRAA-VBMGMRCRSA-N
XLogP4.49
TPSA116.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.63
LogP ≤ 54.49
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 ethyl 2-hydroxy-3-[N-[1-(2-morpholin-2-ylacetyl)-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate?
The IUPAC name of ethyl 2-hydroxy-3-[N-[1-(2-morpholin-2-ylacetyl)-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate (CID 136981271) is ethyl 2-hydroxy-3-[N-[1-(2-morpholin-2-ylacetyl)-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate.
What is the SMILES notation for ethyl 2-hydroxy-3-[N-[1-(2-morpholin-2-ylacetyl)-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate?
The canonical SMILES for ethyl 2-hydroxy-3-[N-[1-(2-morpholin-2-ylacetyl)-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate is CCOC(=O)c1ccc2c(/C(=N/c3ccc4c(c3)CCN4C(=O)CC3CNCCO3)c3ccccc3)c(O)[nH]c2c1.
What is the InChIKey of ethyl 2-hydroxy-3-[N-[1-(2-morpholin-2-ylacetyl)-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate?
The InChIKey is TWGBIEQBFCLRAA-VBMGMRCRSA-N. The full InChI is InChI=1S/C32H32N4O5/c1-2-40-32(39)22-8-10-25-26(17-22)35-31(38)29(25)30(20-6-4-3-5-7-20)34-23-9-11-27-21(16-23)12-14-36(27)28(37)18-24-19-33-13-15-41-24/h3-11,16-17,24,33,35,38H,2,12-15,18-19H2,1H3/b34-30+.
What are the key properties of ethyl 2-hydroxy-3-[N-[1-(2-morpholin-2-ylacetyl)-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate?
ethyl 2-hydroxy-3-[N-[1-(2-morpholin-2-ylacetyl)-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate has a molecular weight of 552.63 g/mol, XLogP of 4.49, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-3-[N-[1-(2-morpholin-2-ylacetyl)-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate is sourced from PubChem (CID 136981271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).