amino (E)-3-(1-benzoylindol-5-yl)prop-2-enoate;amino (E)-3-(1-benzyl-2,3-dihydroindol-5-yl)prop-2-enoate;amino (E)-3-(1-benzylindol-4-yl)prop-2-enoate;amino (E)-3-(1-benzylindol-5-yl)prop-2-enoate;amino (E)-3-(3-benzyl-1H-indol-7-yl)prop-2-enoate

C90H80N10O11 — CID 157306524

IUPACamino (E)-3-(1-benzoylindol-5-yl)prop-2-enoate;amino (E)-3-(1-benzyl-2,3-dihydroindol-5-yl)prop-2-enoate;amino (E)-3-(1-benzylindol-4-yl)prop-2-enoate;amino (E)-3-(1-benzylindol-5-yl)prop-2-enoate;amino (E)-3-(3-benzyl-1H-indol-7-yl)prop-2-enoate
SMILESNOC(=O)/C=C/c1ccc2c(c1)CCN2Cc1ccccc1.NOC(=O)/C=C/c1ccc2c(ccn2C(=O)c2ccccc2)c1.NOC(=O)/C=C/c1ccc2c(ccn2Cc2ccccc2)c1.NOC(=O)/C=C/c1cccc2c(Cc3ccccc3)c[nH]c12.NOC(=O)/C=C/c1cccc2c1ccn2Cc1ccccc1
InChIInChI=1S/C18H14N2O3.2C18H16N2O2.C18H18N2O2.C18H16N2O2/c19-23-17(21)9-7-13-6-8-16-15(12-13)10-11-20(16)18(22)14-4-2-1-3-5-14;19-22-17(21)10-9-14-7-4-8-16-15(12-20-18(14)16)11-13-5-2-1-3-6-13;19-22-18(21)10-9-15-7-4-8-17-16(15)11-12-20(17)13-14-5-2-1-3-6-14;2*19-22-18(21)9-7-14-6-8-17-16(12-14)10-11-20(17)13-15-4-2-1-3-5-15/h1-12H,19H2;1-10,12,20H,11,19H2;1-12H,13,19H2;1-9,12H,10-11,13,19H2;1-12H,13,19H2/b9-7+;2*10-9+;2*9-7+
InChIKeyBCNOYXMBEBKTFH-RYIYCLTESA-N
MW1477.69 g/mol
LogP14.87
Rot. Bonds19

About amino (E)-3-(1-benzoylindol-5-yl)prop-2-enoate;amino (E)-3-(1-benzyl-2,3-dihydroindol-5-yl)prop-2-enoate;amino (E)-3-(1-benzylindol-4-yl)prop-2-enoate;amino (E)-3-(1-benzylindol-5-yl)prop-2-enoate;amino (E)-3-(3-benzyl-1H-indol-7-yl)prop-2-enoate

amino (E)-3-(1-benzoylindol-5-yl)prop-2-enoate;amino (E)-3-(1-benzyl-2,3-dihydroindol-5-yl)prop-2-enoate;amino (E)-3-(1-benzylindol-4-yl)prop-2-enoate;amino (E)-3-(1-benzylindol-5-yl)prop-2-enoate;amino (E)-3-(3-benzyl-1H-indol-7-yl)prop-2-enoate (PubChem CID 157306524) has the molecular formula C90H80N10O11 and a molecular weight of 1477.69 g/mol. Its IUPAC name is amino (E)-3-(1-benzoylindol-5-yl)prop-2-enoate;amino (E)-3-(1-benzyl-2,3-dihydroindol-5-yl)prop-2-enoate;amino (E)-3-(1-benzylindol-4-yl)prop-2-enoate;amino (E)-3-(1-benzylindol-5-yl)prop-2-enoate;amino (E)-3-(3-benzyl-1H-indol-7-yl)prop-2-enoate.

Molecular Properties

Compound Nameamino (E)-3-(1-benzoylindol-5-yl)prop-2-enoate;amino (E)-3-(1-benzyl-2,3-dihydroindol-5-yl)prop-2-enoate;amino (E)-3-(1-benzylindol-4-yl)prop-2-enoate;amino (E)-3-(1-benzylindol-5-yl)prop-2-enoate;amino (E)-3-(3-benzyl-1H-indol-7-yl)prop-2-enoate
PubChem CID157306524
Molecular FormulaC90H80N10O11
Molecular Weight1477.69 g/mol
Exact Mass1476.60
IUPAC Nameamino (E)-3-(1-benzoylindol-5-yl)prop-2-enoate;amino (E)-3-(1-benzyl-2,3-dihydroindol-5-yl)prop-2-enoate;amino (E)-3-(1-benzylindol-4-yl)prop-2-enoate;amino (E)-3-(1-benzylindol-5-yl)prop-2-enoate;amino (E)-3-(3-benzyl-1H-indol-7-yl)prop-2-enoate
SMILESNOC(=O)/C=C/c1ccc2c(c1)CCN2Cc1ccccc1.NOC(=O)/C=C/c1ccc2c(ccn2C(=O)c2ccccc2)c1.NOC(=O)/C=C/c1ccc2c(ccn2Cc2ccccc2)c1.NOC(=O)/C=C/c1cccc2c(Cc3ccccc3)c[nH]c12.NOC(=O)/C=C/c1cccc2c1ccn2Cc1ccccc1
InChIInChI=1S/C18H14N2O3.2C18H16N2O2.C18H18N2O2.C18H16N2O2/c19-23-17(21)9-7-13-6-8-16-15(12-13)10-11-20(16)18(22)14-4-2-1-3-5-14;19-22-17(21)10-9-14-7-4-8-16-15(12-20-18(14)16)11-13-5-2-1-3-6-13;19-22-18(21)10-9-15-7-4-8-17-16(15)11-12-20(17)13-14-5-2-1-3-6-14;2*19-22-18(21)9-7-14-6-8-17-16(12-14)10-11-20(17)13-15-4-2-1-3-5-15/h1-12H,19H2;1-10,12,20H,11,19H2;1-12H,13,19H2;1-9,12H,10-11,13,19H2;1-12H,13,19H2/b9-7+;2*10-9+;2*9-7+
InChIKeyBCNOYXMBEBKTFH-RYIYCLTESA-N
XLogP14.87
TPSA312.49 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds19
Heavy Atoms111
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001477.69
LogP ≤ 514.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze amino (E)-3-(1-benzoylindol-5-yl)prop-2-enoate;amino (E)-3-(1-benzyl-2,3-dihydroindol-5-yl)prop-2-enoate;amino (E)-3-(1-benzylindol-4-yl)prop-2-enoate;amino (E)-3-(1-benzylindol-5-yl)prop-2-enoate;amino (E)-3-(3-benzyl-1H-indol-7-yl)prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of amino (E)-3-(1-benzoylindol-5-yl)prop-2-enoate;amino (E)-3-(1-benzyl-2,3-dihydroindol-5-yl)prop-2-enoate;amino (E)-3-(1-benzylindol-4-yl)prop-2-enoate;amino (E)-3-(1-benzylindol-5-yl)prop-2-enoate;amino (E)-3-(3-benzyl-1H-indol-7-yl)prop-2-enoate?
The IUPAC name of amino (E)-3-(1-benzoylindol-5-yl)prop-2-enoate;amino (E)-3-(1-benzyl-2,3-dihydroindol-5-yl)prop-2-enoate;amino (E)-3-(1-benzylindol-4-yl)prop-2-enoate;amino (E)-3-(1-benzylindol-5-yl)prop-2-enoate;amino (E)-3-(3-benzyl-1H-indol-7-yl)prop-2-enoate (CID 157306524) is amino (E)-3-(1-benzoylindol-5-yl)prop-2-enoate;amino (E)-3-(1-benzyl-2,3-dihydroindol-5-yl)prop-2-enoate;amino (E)-3-(1-benzylindol-4-yl)prop-2-enoate;amino (E)-3-(1-benzylindol-5-yl)prop-2-enoate;amino (E)-3-(3-benzyl-1H-indol-7-yl)prop-2-enoate.
What is the SMILES notation for amino (E)-3-(1-benzoylindol-5-yl)prop-2-enoate;amino (E)-3-(1-benzyl-2,3-dihydroindol-5-yl)prop-2-enoate;amino (E)-3-(1-benzylindol-4-yl)prop-2-enoate;amino (E)-3-(1-benzylindol-5-yl)prop-2-enoate;amino (E)-3-(3-benzyl-1H-indol-7-yl)prop-2-enoate?
The canonical SMILES for amino (E)-3-(1-benzoylindol-5-yl)prop-2-enoate;amino (E)-3-(1-benzyl-2,3-dihydroindol-5-yl)prop-2-enoate;amino (E)-3-(1-benzylindol-4-yl)prop-2-enoate;amino (E)-3-(1-benzylindol-5-yl)prop-2-enoate;amino (E)-3-(3-benzyl-1H-indol-7-yl)prop-2-enoate is NOC(=O)/C=C/c1ccc2c(c1)CCN2Cc1ccccc1.NOC(=O)/C=C/c1ccc2c(ccn2C(=O)c2ccccc2)c1.NOC(=O)/C=C/c1ccc2c(ccn2Cc2ccccc2)c1.NOC(=O)/C=C/c1cccc2c(Cc3ccccc3)c[nH]c12.NOC(=O)/C=C/c1cccc2c1ccn2Cc1ccccc1.
What is the InChIKey of amino (E)-3-(1-benzoylindol-5-yl)prop-2-enoate;amino (E)-3-(1-benzyl-2,3-dihydroindol-5-yl)prop-2-enoate;amino (E)-3-(1-benzylindol-4-yl)prop-2-enoate;amino (E)-3-(1-benzylindol-5-yl)prop-2-enoate;amino (E)-3-(3-benzyl-1H-indol-7-yl)prop-2-enoate?
The InChIKey is BCNOYXMBEBKTFH-RYIYCLTESA-N. The full InChI is InChI=1S/C18H14N2O3.2C18H16N2O2.C18H18N2O2.C18H16N2O2/c19-23-17(21)9-7-13-6-8-16-15(12-13)10-11-20(16)18(22)14-4-2-1-3-5-14;19-22-17(21)10-9-14-7-4-8-16-15(12-20-18(14)16)11-13-5-2-1-3-6-13;19-22-18(21)10-9-15-7-4-8-17-16(15)11-12-20(17)13-14-5-2-1-3-6-14;2*19-22-18(21)9-7-14-6-8-17-16(12-14)10-11-20(17)13-15-4-2-1-3-5-15/h1-12H,19H2;1-10,12,20H,11,19H2;1-12H,13,19H2;1-9,12H,10-11,13,19H2;1-12H,13,19H2/b9-7+;2*10-9+;2*9-7+.
What are the key properties of amino (E)-3-(1-benzoylindol-5-yl)prop-2-enoate;amino (E)-3-(1-benzyl-2,3-dihydroindol-5-yl)prop-2-enoate;amino (E)-3-(1-benzylindol-4-yl)prop-2-enoate;amino (E)-3-(1-benzylindol-5-yl)prop-2-enoate;amino (E)-3-(3-benzyl-1H-indol-7-yl)prop-2-enoate?
amino (E)-3-(1-benzoylindol-5-yl)prop-2-enoate;amino (E)-3-(1-benzyl-2,3-dihydroindol-5-yl)prop-2-enoate;amino (E)-3-(1-benzylindol-4-yl)prop-2-enoate;amino (E)-3-(1-benzylindol-5-yl)prop-2-enoate;amino (E)-3-(3-benzyl-1H-indol-7-yl)prop-2-enoate has a molecular weight of 1477.69 g/mol, XLogP of 14.87, 19 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for amino (E)-3-(1-benzoylindol-5-yl)prop-2-enoate;amino (E)-3-(1-benzyl-2,3-dihydroindol-5-yl)prop-2-enoate;amino (E)-3-(1-benzylindol-4-yl)prop-2-enoate;amino (E)-3-(1-benzylindol-5-yl)prop-2-enoate;amino (E)-3-(3-benzyl-1H-indol-7-yl)prop-2-enoate is sourced from PubChem (CID 157306524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).