methyl (E)-3-(2-oxo-1,3-dihydroindol-4-yl)prop-2-enoate;methyl (E)-3-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-4-yl]prop-2-enoate;1H-pyrrole-2-carbaldehyde

C34H30N4O7 — CID 158301457

IUPACmethyl (E)-3-(2-oxo-1,3-dihydroindol-4-yl)prop-2-enoate;methyl (E)-3-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-4-yl]prop-2-enoate;1H-pyrrole-2-carbaldehyde
SMILESCOC(=O)/C=C/c1cccc2c1/C(=C/c1ccc[nH]1)C(=O)N2.COC(=O)/C=C/c1cccc2c1CC(=O)N2.O=Cc1ccc[nH]1
InChIInChI=1S/C17H14N2O3.C12H11NO3.C5H5NO/c1-22-15(20)8-7-11-4-2-6-14-16(11)13(17(21)19-14)10-12-5-3-9-18-12;1-16-12(15)6-5-8-3-2-4-10-9(8)7-11(14)13-10;7-4-5-2-1-3-6-5/h2-10,18H,1H3,(H,19,21);2-6H,7H2,1H3,(H,13,14);1-4,6H/b8-7+,13-10-;6-5+;
InChIKeyGMNVXDQIGHNUTQ-YCJOKZBKSA-N
MW606.64 g/mol
LogP4.89
Rot. Bonds6

About methyl (E)-3-(2-oxo-1,3-dihydroindol-4-yl)prop-2-enoate;methyl (E)-3-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-4-yl]prop-2-enoate;1H-pyrrole-2-carbaldehyde

methyl (E)-3-(2-oxo-1,3-dihydroindol-4-yl)prop-2-enoate;methyl (E)-3-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-4-yl]prop-2-enoate;1H-pyrrole-2-carbaldehyde (PubChem CID 158301457) has the molecular formula C34H30N4O7 and a molecular weight of 606.64 g/mol. Its IUPAC name is methyl (E)-3-(2-oxo-1,3-dihydroindol-4-yl)prop-2-enoate;methyl (E)-3-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-4-yl]prop-2-enoate;1H-pyrrole-2-carbaldehyde.

Molecular Properties

Compound Namemethyl (E)-3-(2-oxo-1,3-dihydroindol-4-yl)prop-2-enoate;methyl (E)-3-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-4-yl]prop-2-enoate;1H-pyrrole-2-carbaldehyde
PubChem CID158301457
Molecular FormulaC34H30N4O7
Molecular Weight606.64 g/mol
Exact Mass606.21
IUPAC Namemethyl (E)-3-(2-oxo-1,3-dihydroindol-4-yl)prop-2-enoate;methyl (E)-3-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-4-yl]prop-2-enoate;1H-pyrrole-2-carbaldehyde
SMILESCOC(=O)/C=C/c1cccc2c1/C(=C/c1ccc[nH]1)C(=O)N2.COC(=O)/C=C/c1cccc2c1CC(=O)N2.O=Cc1ccc[nH]1
InChIInChI=1S/C17H14N2O3.C12H11NO3.C5H5NO/c1-22-15(20)8-7-11-4-2-6-14-16(11)13(17(21)19-14)10-12-5-3-9-18-12;1-16-12(15)6-5-8-3-2-4-10-9(8)7-11(14)13-10;7-4-5-2-1-3-6-5/h2-10,18H,1H3,(H,19,21);2-6H,7H2,1H3,(H,13,14);1-4,6H/b8-7+,13-10-;6-5+;
InChIKeyGMNVXDQIGHNUTQ-YCJOKZBKSA-N
XLogP4.89
TPSA159.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.64
LogP ≤ 54.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(2-oxo-1,3-dihydroindol-4-yl)prop-2-enoate;methyl (E)-3-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-4-yl]prop-2-enoate;1H-pyrrole-2-carbaldehyde?
The IUPAC name of methyl (E)-3-(2-oxo-1,3-dihydroindol-4-yl)prop-2-enoate;methyl (E)-3-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-4-yl]prop-2-enoate;1H-pyrrole-2-carbaldehyde (CID 158301457) is methyl (E)-3-(2-oxo-1,3-dihydroindol-4-yl)prop-2-enoate;methyl (E)-3-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-4-yl]prop-2-enoate;1H-pyrrole-2-carbaldehyde.
What is the SMILES notation for methyl (E)-3-(2-oxo-1,3-dihydroindol-4-yl)prop-2-enoate;methyl (E)-3-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-4-yl]prop-2-enoate;1H-pyrrole-2-carbaldehyde?
The canonical SMILES for methyl (E)-3-(2-oxo-1,3-dihydroindol-4-yl)prop-2-enoate;methyl (E)-3-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-4-yl]prop-2-enoate;1H-pyrrole-2-carbaldehyde is COC(=O)/C=C/c1cccc2c1/C(=C/c1ccc[nH]1)C(=O)N2.COC(=O)/C=C/c1cccc2c1CC(=O)N2.O=Cc1ccc[nH]1.
What is the InChIKey of methyl (E)-3-(2-oxo-1,3-dihydroindol-4-yl)prop-2-enoate;methyl (E)-3-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-4-yl]prop-2-enoate;1H-pyrrole-2-carbaldehyde?
The InChIKey is GMNVXDQIGHNUTQ-YCJOKZBKSA-N. The full InChI is InChI=1S/C17H14N2O3.C12H11NO3.C5H5NO/c1-22-15(20)8-7-11-4-2-6-14-16(11)13(17(21)19-14)10-12-5-3-9-18-12;1-16-12(15)6-5-8-3-2-4-10-9(8)7-11(14)13-10;7-4-5-2-1-3-6-5/h2-10,18H,1H3,(H,19,21);2-6H,7H2,1H3,(H,13,14);1-4,6H/b8-7+,13-10-;6-5+;.
What are the key properties of methyl (E)-3-(2-oxo-1,3-dihydroindol-4-yl)prop-2-enoate;methyl (E)-3-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-4-yl]prop-2-enoate;1H-pyrrole-2-carbaldehyde?
methyl (E)-3-(2-oxo-1,3-dihydroindol-4-yl)prop-2-enoate;methyl (E)-3-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-4-yl]prop-2-enoate;1H-pyrrole-2-carbaldehyde has a molecular weight of 606.64 g/mol, XLogP of 4.89, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(2-oxo-1,3-dihydroindol-4-yl)prop-2-enoate;methyl (E)-3-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-4-yl]prop-2-enoate;1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 158301457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).