ethyl 2-[[2-[8-(hydroxyamino)-8-oxooctanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-3-phenylpropanoate

C31H38N4O6 — CID 87250756

IUPACethyl 2-[[2-[8-(hydroxyamino)-8-oxooctanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)NC(=O)C1Cc2c([nH]c3ccccc23)CN1C(=O)CCCCCCC(=O)NO
InChIInChI=1S/C31H38N4O6/c1-2-41-31(39)25(18-21-12-6-5-7-13-21)33-30(38)27-19-23-22-14-10-11-15-24(22)32-26(23)20-35(27)29(37)17-9-4-3-8-16-28(36)34-40/h5-7,10-15,25,27,32,40H,2-4,8-9,16-20H2,1H3,(H,33,38)(H,34,36)
InChIKeyUKOWHKBIBMHIPY-UHFFFAOYSA-N
MW562.67 g/mol
LogP3.56
Rot. Bonds13

About ethyl 2-[[2-[8-(hydroxyamino)-8-oxooctanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-3-phenylpropanoate

ethyl 2-[[2-[8-(hydroxyamino)-8-oxooctanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-3-phenylpropanoate (PubChem CID 87250756) has the molecular formula C31H38N4O6 and a molecular weight of 562.67 g/mol. Its IUPAC name is ethyl 2-[[2-[8-(hydroxyamino)-8-oxooctanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-[[2-[8-(hydroxyamino)-8-oxooctanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-3-phenylpropanoate
PubChem CID87250756
Molecular FormulaC31H38N4O6
Molecular Weight562.67 g/mol
Exact Mass562.28
IUPAC Nameethyl 2-[[2-[8-(hydroxyamino)-8-oxooctanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)NC(=O)C1Cc2c([nH]c3ccccc23)CN1C(=O)CCCCCCC(=O)NO
InChIInChI=1S/C31H38N4O6/c1-2-41-31(39)25(18-21-12-6-5-7-13-21)33-30(38)27-19-23-22-14-10-11-15-24(22)32-26(23)20-35(27)29(37)17-9-4-3-8-16-28(36)34-40/h5-7,10-15,25,27,32,40H,2-4,8-9,16-20H2,1H3,(H,33,38)(H,34,36)
InChIKeyUKOWHKBIBMHIPY-UHFFFAOYSA-N
XLogP3.56
TPSA140.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.67
LogP ≤ 53.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[8-(hydroxyamino)-8-oxooctanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-3-phenylpropanoate?
The IUPAC name of ethyl 2-[[2-[8-(hydroxyamino)-8-oxooctanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-3-phenylpropanoate (CID 87250756) is ethyl 2-[[2-[8-(hydroxyamino)-8-oxooctanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-[[2-[8-(hydroxyamino)-8-oxooctanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for ethyl 2-[[2-[8-(hydroxyamino)-8-oxooctanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-3-phenylpropanoate is CCOC(=O)C(Cc1ccccc1)NC(=O)C1Cc2c([nH]c3ccccc23)CN1C(=O)CCCCCCC(=O)NO.
What is the InChIKey of ethyl 2-[[2-[8-(hydroxyamino)-8-oxooctanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-3-phenylpropanoate?
The InChIKey is UKOWHKBIBMHIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O6/c1-2-41-31(39)25(18-21-12-6-5-7-13-21)33-30(38)27-19-23-22-14-10-11-15-24(22)32-26(23)20-35(27)29(37)17-9-4-3-8-16-28(36)34-40/h5-7,10-15,25,27,32,40H,2-4,8-9,16-20H2,1H3,(H,33,38)(H,34,36).
What are the key properties of ethyl 2-[[2-[8-(hydroxyamino)-8-oxooctanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-3-phenylpropanoate?
ethyl 2-[[2-[8-(hydroxyamino)-8-oxooctanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-3-phenylpropanoate has a molecular weight of 562.67 g/mol, XLogP of 3.56, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[8-(hydroxyamino)-8-oxooctanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 87250756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).