methyl 2-[(2-oxo-1,3-dihydroindole-6-carbonyl)amino]propanoate;methyl 2-[[(3Z)-2-oxo-3-[[5-(3-pyrrolidin-1-ylpropyl)-1H-indol-2-yl]methylidene]-1H-indole-6-carbonyl]amino]propanoate;2-[[(3Z)-2-oxo-3-[[5-(3-pyrrolidin-1-ylpropyl)-1H-indol-2-yl]methylidene]-1H-indole-6-carbonyl]amino]propanoic acid;5-(3-pyrrolidin-1-ylpropyl)-1H-indole-2-carbaldehyde

C86H96N12O13 — CID 91573082

IUPACmethyl 2-[(2-oxo-1,3-dihydroindole-6-carbonyl)amino]propanoate;methyl 2-[[(3Z)-2-oxo-3-[[5-(3-pyrrolidin-1-ylpropyl)-1H-indol-2-yl]methylidene]-1H-indole-6-carbonyl]amino]propanoate;2-[[(3Z)-2-oxo-3-[[5-(3-pyrrolidin-1-ylpropyl)-1H-indol-2-yl]methylidene]-1H-indole-6-carbonyl]amino]propanoic acid;5-(3-pyrrolidin-1-ylpropyl)-1H-indole-2-carbaldehyde
SMILESCC(NC(=O)c1ccc2c(c1)NC(=O)/C2=C\c1cc2cc(CCCN3CCCC3)ccc2[nH]1)C(=O)O.COC(=O)C(C)NC(=O)c1ccc2c(c1)NC(=O)/C2=C\c1cc2cc(CCCN3CCCC3)ccc2[nH]1.COC(=O)C(C)NC(=O)c1ccc2c(c1)NC(=O)C2.O=Cc1cc2cc(CCCN3CCCC3)ccc2[nH]1
InChIInChI=1S/C29H32N4O4.C28H30N4O4.C16H20N2O.C13H14N2O4/c1-18(29(36)37-2)30-27(34)20-8-9-23-24(28(35)32-26(23)16-20)17-22-15-21-14-19(7-10-25(21)31-22)6-5-13-33-11-3-4-12-33;1-17(28(35)36)29-26(33)19-7-8-22-23(27(34)31-25(22)15-19)16-21-14-20-13-18(6-9-24(20)30-21)5-4-12-32-10-2-3-11-32;19-12-15-11-14-10-13(5-6-16(14)17-15)4-3-9-18-7-1-2-8-18;1-7(13(18)19-2)14-12(17)9-4-3-8-6-11(16)15-10(8)5-9/h7-10,14-18,31H,3-6,11-13H2,1-2H3,(H,30,34)(H,32,35);6-9,13-17,30H,2-5,10-12H2,1H3,(H,29,33)(H,31,34)(H,35,36);5-6,10-12,17H,1-4,7-9H2;3-5,7H,6H2,1-2H3,(H,14,17)(H,15,16)/b24-17-;23-16-;;
InChIKeyGVAABMSYHMLDSR-SLOROPFGSA-N
MW1505.78 g/mol
LogP11.35
Rot. Bonds24

About methyl 2-[(2-oxo-1,3-dihydroindole-6-carbonyl)amino]propanoate;methyl 2-[[(3Z)-2-oxo-3-[[5-(3-pyrrolidin-1-ylpropyl)-1H-indol-2-yl]methylidene]-1H-indole-6-carbonyl]amino]propanoate;2-[[(3Z)-2-oxo-3-[[5-(3-pyrrolidin-1-ylpropyl)-1H-indol-2-yl]methylidene]-1H-indole-6-carbonyl]amino]propanoic acid;5-(3-pyrrolidin-1-ylpropyl)-1H-indole-2-carbaldehyde

methyl 2-[(2-oxo-1,3-dihydroindole-6-carbonyl)amino]propanoate;methyl 2-[[(3Z)-2-oxo-3-[[5-(3-pyrrolidin-1-ylpropyl)-1H-indol-2-yl]methylidene]-1H-indole-6-carbonyl]amino]propanoate;2-[[(3Z)-2-oxo-3-[[5-(3-pyrrolidin-1-ylpropyl)-1H-indol-2-yl]methylidene]-1H-indole-6-carbonyl]amino]propanoic acid;5-(3-pyrrolidin-1-ylpropyl)-1H-indole-2-carbaldehyde (PubChem CID 91573082) has the molecular formula C86H96N12O13 and a molecular weight of 1505.78 g/mol. Its IUPAC name is methyl 2-[(2-oxo-1,3-dihydroindole-6-carbonyl)amino]propanoate;methyl 2-[[(3Z)-2-oxo-3-[[5-(3-pyrrolidin-1-ylpropyl)-1H-indol-2-yl]methylidene]-1H-indole-6-carbonyl]amino]propanoate;2-[[(3Z)-2-oxo-3-[[5-(3-pyrrolidin-1-ylpropyl)-1H-indol-2-yl]methylidene]-1H-indole-6-carbonyl]amino]propanoic acid;5-(3-pyrrolidin-1-ylpropyl)-1H-indole-2-carbaldehyde.

Molecular Properties

Compound Namemethyl 2-[(2-oxo-1,3-dihydroindole-6-carbonyl)amino]propanoate;methyl 2-[[(3Z)-2-oxo-3-[[5-(3-pyrrolidin-1-ylpropyl)-1H-indol-2-yl]methylidene]-1H-indole-6-carbonyl]amino]propanoate;2-[[(3Z)-2-oxo-3-[[5-(3-pyrrolidin-1-ylpropyl)-1H-indol-2-yl]methylidene]-1H-indole-6-carbonyl]amino]propanoic acid;5-(3-pyrrolidin-1-ylpropyl)-1H-indole-2-carbaldehyde
PubChem CID91573082
Molecular FormulaC86H96N12O13
Molecular Weight1505.78 g/mol
Exact Mass1504.72
IUPAC Namemethyl 2-[(2-oxo-1,3-dihydroindole-6-carbonyl)amino]propanoate;methyl 2-[[(3Z)-2-oxo-3-[[5-(3-pyrrolidin-1-ylpropyl)-1H-indol-2-yl]methylidene]-1H-indole-6-carbonyl]amino]propanoate;2-[[(3Z)-2-oxo-3-[[5-(3-pyrrolidin-1-ylpropyl)-1H-indol-2-yl]methylidene]-1H-indole-6-carbonyl]amino]propanoic acid;5-(3-pyrrolidin-1-ylpropyl)-1H-indole-2-carbaldehyde
SMILESCC(NC(=O)c1ccc2c(c1)NC(=O)/C2=C\c1cc2cc(CCCN3CCCC3)ccc2[nH]1)C(=O)O.COC(=O)C(C)NC(=O)c1ccc2c(c1)NC(=O)/C2=C\c1cc2cc(CCCN3CCCC3)ccc2[nH]1.COC(=O)C(C)NC(=O)c1ccc2c(c1)NC(=O)C2.O=Cc1cc2cc(CCCN3CCCC3)ccc2[nH]1
InChIInChI=1S/C29H32N4O4.C28H30N4O4.C16H20N2O.C13H14N2O4/c1-18(29(36)37-2)30-27(34)20-8-9-23-24(28(35)32-26(23)16-20)17-22-15-21-14-19(7-10-25(21)31-22)6-5-13-33-11-3-4-12-33;1-17(28(35)36)29-26(33)19-7-8-22-23(27(34)31-25(22)15-19)16-21-14-20-13-18(6-9-24(20)30-21)5-4-12-32-10-2-3-11-32;19-12-15-11-14-10-13(5-6-16(14)17-15)4-3-9-18-7-1-2-8-18;1-7(13(18)19-2)14-12(17)9-4-3-8-6-11(16)15-10(8)5-9/h7-10,14-18,31H,3-6,11-13H2,1-2H3,(H,30,34)(H,32,35);6-9,13-17,30H,2-5,10-12H2,1H3,(H,29,33)(H,31,34)(H,35,36);5-6,10-12,17H,1-4,7-9H2;3-5,7H,6H2,1-2H3,(H,14,17)(H,15,16)/b24-17-;23-16-;;
InChIKeyGVAABMSYHMLDSR-SLOROPFGSA-N
XLogP11.35
TPSA338.66 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms111
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001505.78
LogP ≤ 511.35
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[(2-oxo-1,3-dihydroindole-6-carbonyl)amino]propanoate;methyl 2-[[(3Z)-2-oxo-3-[[5-(3-pyrrolidin-1-ylpropyl)-1H-indol-2-yl]methylidene]-1H-indole-6-carbonyl]amino]propanoate;2-[[(3Z)-2-oxo-3-[[5-(3-pyrrolidin-1-ylpropyl)-1H-indol-2-yl]methylidene]-1H-indole-6-carbonyl]amino]propanoic acid;5-(3-pyrrolidin-1-ylpropyl)-1H-indole-2-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-oxo-1,3-dihydroindole-6-carbonyl)amino]propanoate;methyl 2-[[(3Z)-2-oxo-3-[[5-(3-pyrrolidin-1-ylpropyl)-1H-indol-2-yl]methylidene]-1H-indole-6-carbonyl]amino]propanoate;2-[[(3Z)-2-oxo-3-[[5-(3-pyrrolidin-1-ylpropyl)-1H-indol-2-yl]methylidene]-1H-indole-6-carbonyl]amino]propanoic acid;5-(3-pyrrolidin-1-ylpropyl)-1H-indole-2-carbaldehyde?
The IUPAC name of methyl 2-[(2-oxo-1,3-dihydroindole-6-carbonyl)amino]propanoate;methyl 2-[[(3Z)-2-oxo-3-[[5-(3-pyrrolidin-1-ylpropyl)-1H-indol-2-yl]methylidene]-1H-indole-6-carbonyl]amino]propanoate;2-[[(3Z)-2-oxo-3-[[5-(3-pyrrolidin-1-ylpropyl)-1H-indol-2-yl]methylidene]-1H-indole-6-carbonyl]amino]propanoic acid;5-(3-pyrrolidin-1-ylpropyl)-1H-indole-2-carbaldehyde (CID 91573082) is methyl 2-[(2-oxo-1,3-dihydroindole-6-carbonyl)amino]propanoate;methyl 2-[[(3Z)-2-oxo-3-[[5-(3-pyrrolidin-1-ylpropyl)-1H-indol-2-yl]methylidene]-1H-indole-6-carbonyl]amino]propanoate;2-[[(3Z)-2-oxo-3-[[5-(3-pyrrolidin-1-ylpropyl)-1H-indol-2-yl]methylidene]-1H-indole-6-carbonyl]amino]propanoic acid;5-(3-pyrrolidin-1-ylpropyl)-1H-indole-2-carbaldehyde.
What is the SMILES notation for methyl 2-[(2-oxo-1,3-dihydroindole-6-carbonyl)amino]propanoate;methyl 2-[[(3Z)-2-oxo-3-[[5-(3-pyrrolidin-1-ylpropyl)-1H-indol-2-yl]methylidene]-1H-indole-6-carbonyl]amino]propanoate;2-[[(3Z)-2-oxo-3-[[5-(3-pyrrolidin-1-ylpropyl)-1H-indol-2-yl]methylidene]-1H-indole-6-carbonyl]amino]propanoic acid;5-(3-pyrrolidin-1-ylpropyl)-1H-indole-2-carbaldehyde?
The canonical SMILES for methyl 2-[(2-oxo-1,3-dihydroindole-6-carbonyl)amino]propanoate;methyl 2-[[(3Z)-2-oxo-3-[[5-(3-pyrrolidin-1-ylpropyl)-1H-indol-2-yl]methylidene]-1H-indole-6-carbonyl]amino]propanoate;2-[[(3Z)-2-oxo-3-[[5-(3-pyrrolidin-1-ylpropyl)-1H-indol-2-yl]methylidene]-1H-indole-6-carbonyl]amino]propanoic acid;5-(3-pyrrolidin-1-ylpropyl)-1H-indole-2-carbaldehyde is CC(NC(=O)c1ccc2c(c1)NC(=O)/C2=C\c1cc2cc(CCCN3CCCC3)ccc2[nH]1)C(=O)O.COC(=O)C(C)NC(=O)c1ccc2c(c1)NC(=O)/C2=C\c1cc2cc(CCCN3CCCC3)ccc2[nH]1.COC(=O)C(C)NC(=O)c1ccc2c(c1)NC(=O)C2.O=Cc1cc2cc(CCCN3CCCC3)ccc2[nH]1.
What is the InChIKey of methyl 2-[(2-oxo-1,3-dihydroindole-6-carbonyl)amino]propanoate;methyl 2-[[(3Z)-2-oxo-3-[[5-(3-pyrrolidin-1-ylpropyl)-1H-indol-2-yl]methylidene]-1H-indole-6-carbonyl]amino]propanoate;2-[[(3Z)-2-oxo-3-[[5-(3-pyrrolidin-1-ylpropyl)-1H-indol-2-yl]methylidene]-1H-indole-6-carbonyl]amino]propanoic acid;5-(3-pyrrolidin-1-ylpropyl)-1H-indole-2-carbaldehyde?
The InChIKey is GVAABMSYHMLDSR-SLOROPFGSA-N. The full InChI is InChI=1S/C29H32N4O4.C28H30N4O4.C16H20N2O.C13H14N2O4/c1-18(29(36)37-2)30-27(34)20-8-9-23-24(28(35)32-26(23)16-20)17-22-15-21-14-19(7-10-25(21)31-22)6-5-13-33-11-3-4-12-33;1-17(28(35)36)29-26(33)19-7-8-22-23(27(34)31-25(22)15-19)16-21-14-20-13-18(6-9-24(20)30-21)5-4-12-32-10-2-3-11-32;19-12-15-11-14-10-13(5-6-16(14)17-15)4-3-9-18-7-1-2-8-18;1-7(13(18)19-2)14-12(17)9-4-3-8-6-11(16)15-10(8)5-9/h7-10,14-18,31H,3-6,11-13H2,1-2H3,(H,30,34)(H,32,35);6-9,13-17,30H,2-5,10-12H2,1H3,(H,29,33)(H,31,34)(H,35,36);5-6,10-12,17H,1-4,7-9H2;3-5,7H,6H2,1-2H3,(H,14,17)(H,15,16)/b24-17-;23-16-;;.
What are the key properties of methyl 2-[(2-oxo-1,3-dihydroindole-6-carbonyl)amino]propanoate;methyl 2-[[(3Z)-2-oxo-3-[[5-(3-pyrrolidin-1-ylpropyl)-1H-indol-2-yl]methylidene]-1H-indole-6-carbonyl]amino]propanoate;2-[[(3Z)-2-oxo-3-[[5-(3-pyrrolidin-1-ylpropyl)-1H-indol-2-yl]methylidene]-1H-indole-6-carbonyl]amino]propanoic acid;5-(3-pyrrolidin-1-ylpropyl)-1H-indole-2-carbaldehyde?
methyl 2-[(2-oxo-1,3-dihydroindole-6-carbonyl)amino]propanoate;methyl 2-[[(3Z)-2-oxo-3-[[5-(3-pyrrolidin-1-ylpropyl)-1H-indol-2-yl]methylidene]-1H-indole-6-carbonyl]amino]propanoate;2-[[(3Z)-2-oxo-3-[[5-(3-pyrrolidin-1-ylpropyl)-1H-indol-2-yl]methylidene]-1H-indole-6-carbonyl]amino]propanoic acid;5-(3-pyrrolidin-1-ylpropyl)-1H-indole-2-carbaldehyde has a molecular weight of 1505.78 g/mol, XLogP of 11.35, 24 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-oxo-1,3-dihydroindole-6-carbonyl)amino]propanoate;methyl 2-[[(3Z)-2-oxo-3-[[5-(3-pyrrolidin-1-ylpropyl)-1H-indol-2-yl]methylidene]-1H-indole-6-carbonyl]amino]propanoate;2-[[(3Z)-2-oxo-3-[[5-(3-pyrrolidin-1-ylpropyl)-1H-indol-2-yl]methylidene]-1H-indole-6-carbonyl]amino]propanoic acid;5-(3-pyrrolidin-1-ylpropyl)-1H-indole-2-carbaldehyde is sourced from PubChem (CID 91573082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).