4-[(5-nitro-2,3-dihydroindol-1-yl)methyl]benzaldehyde;(E)-4-[4-[(5-nitro-2,3-dihydroindol-1-yl)methyl]phenyl]but-3-en-2-one

C35H32N4O6 — CID 160632715

IUPAC4-[(5-nitro-2,3-dihydroindol-1-yl)methyl]benzaldehyde;(E)-4-[4-[(5-nitro-2,3-dihydroindol-1-yl)methyl]phenyl]but-3-en-2-one
SMILESCC(=O)/C=C/c1ccc(CN2CCc3cc([N+](=O)[O-])ccc32)cc1.O=Cc1ccc(CN2CCc3cc([N+](=O)[O-])ccc32)cc1
InChIInChI=1S/C19H18N2O3.C16H14N2O3/c1-14(22)2-3-15-4-6-16(7-5-15)13-20-11-10-17-12-18(21(23)24)8-9-19(17)20;19-11-13-3-1-12(2-4-13)10-17-8-7-14-9-15(18(20)21)5-6-16(14)17/h2-9,12H,10-11,13H2,1H3;1-6,9,11H,7-8,10H2/b3-2+;
InChIKeyRICVKIQGEIWZMX-SQQVDAMQSA-N
MW604.66 g/mol
LogP6.73
Rot. Bonds9

About 4-[(5-nitro-2,3-dihydroindol-1-yl)methyl]benzaldehyde;(E)-4-[4-[(5-nitro-2,3-dihydroindol-1-yl)methyl]phenyl]but-3-en-2-one

4-[(5-nitro-2,3-dihydroindol-1-yl)methyl]benzaldehyde;(E)-4-[4-[(5-nitro-2,3-dihydroindol-1-yl)methyl]phenyl]but-3-en-2-one (PubChem CID 160632715) has the molecular formula C35H32N4O6 and a molecular weight of 604.66 g/mol. Its IUPAC name is 4-[(5-nitro-2,3-dihydroindol-1-yl)methyl]benzaldehyde;(E)-4-[4-[(5-nitro-2,3-dihydroindol-1-yl)methyl]phenyl]but-3-en-2-one.

Molecular Properties

Compound Name4-[(5-nitro-2,3-dihydroindol-1-yl)methyl]benzaldehyde;(E)-4-[4-[(5-nitro-2,3-dihydroindol-1-yl)methyl]phenyl]but-3-en-2-one
PubChem CID160632715
Molecular FormulaC35H32N4O6
Molecular Weight604.66 g/mol
Exact Mass604.23
IUPAC Name4-[(5-nitro-2,3-dihydroindol-1-yl)methyl]benzaldehyde;(E)-4-[4-[(5-nitro-2,3-dihydroindol-1-yl)methyl]phenyl]but-3-en-2-one
SMILESCC(=O)/C=C/c1ccc(CN2CCc3cc([N+](=O)[O-])ccc32)cc1.O=Cc1ccc(CN2CCc3cc([N+](=O)[O-])ccc32)cc1
InChIInChI=1S/C19H18N2O3.C16H14N2O3/c1-14(22)2-3-15-4-6-16(7-5-15)13-20-11-10-17-12-18(21(23)24)8-9-19(17)20;19-11-13-3-1-12(2-4-13)10-17-8-7-14-9-15(18(20)21)5-6-16(14)17/h2-9,12H,10-11,13H2,1H3;1-6,9,11H,7-8,10H2/b3-2+;
InChIKeyRICVKIQGEIWZMX-SQQVDAMQSA-N
XLogP6.73
TPSA126.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.66
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-(4-nitrophenyl)but-3-en-2-one
CID 11769342
3-chloro-1-(5-nitro-2,3-dihydroindol-1-yl)propan-1-one
CID 2782274
1-(5-nitro-2,3-dihydroindol-1-yl)butan-1-one
CID 3584767
[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 26970761
4-(5-nitro-2,3-dihydroindol-1-yl)-4-oxobut-2-enoic acid
CID 4044459
(E)-4-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2,3-dihydroindol-5-yl]but-3-en-2-one;1,1,1,3,3,3-hexafluoro-2-[4-[[5-(5-methyl-1H-pyrazol-3-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]propan-2-ol
CID 159719072
5-nitro-2,3-dihydroindole-1-carbothioamide
CID 59276829
5-(5-nitro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid
CID 155928155
2-(2,6-dichlorophenyl)-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
CID 18102372
1-[1-[(4-bromophenyl)methyl]-2,3-dihydroindol-5-yl]ethanone
CID 102662471
1-methyl-7-nitro-2,3,4,5-tetrahydro-1-benzazepine-2-carbaldehyde
CID 175125991
1-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-6-nitro-3,4-dihydroquinolin-2-one
CID 139623155

Frequently Asked Questions

What is the IUPAC name of 4-[(5-nitro-2,3-dihydroindol-1-yl)methyl]benzaldehyde;(E)-4-[4-[(5-nitro-2,3-dihydroindol-1-yl)methyl]phenyl]but-3-en-2-one?
The IUPAC name of 4-[(5-nitro-2,3-dihydroindol-1-yl)methyl]benzaldehyde;(E)-4-[4-[(5-nitro-2,3-dihydroindol-1-yl)methyl]phenyl]but-3-en-2-one (CID 160632715) is 4-[(5-nitro-2,3-dihydroindol-1-yl)methyl]benzaldehyde;(E)-4-[4-[(5-nitro-2,3-dihydroindol-1-yl)methyl]phenyl]but-3-en-2-one.
What is the SMILES notation for 4-[(5-nitro-2,3-dihydroindol-1-yl)methyl]benzaldehyde;(E)-4-[4-[(5-nitro-2,3-dihydroindol-1-yl)methyl]phenyl]but-3-en-2-one?
The canonical SMILES for 4-[(5-nitro-2,3-dihydroindol-1-yl)methyl]benzaldehyde;(E)-4-[4-[(5-nitro-2,3-dihydroindol-1-yl)methyl]phenyl]but-3-en-2-one is CC(=O)/C=C/c1ccc(CN2CCc3cc([N+](=O)[O-])ccc32)cc1.O=Cc1ccc(CN2CCc3cc([N+](=O)[O-])ccc32)cc1.
What is the InChIKey of 4-[(5-nitro-2,3-dihydroindol-1-yl)methyl]benzaldehyde;(E)-4-[4-[(5-nitro-2,3-dihydroindol-1-yl)methyl]phenyl]but-3-en-2-one?
The InChIKey is RICVKIQGEIWZMX-SQQVDAMQSA-N. The full InChI is InChI=1S/C19H18N2O3.C16H14N2O3/c1-14(22)2-3-15-4-6-16(7-5-15)13-20-11-10-17-12-18(21(23)24)8-9-19(17)20;19-11-13-3-1-12(2-4-13)10-17-8-7-14-9-15(18(20)21)5-6-16(14)17/h2-9,12H,10-11,13H2,1H3;1-6,9,11H,7-8,10H2/b3-2+;.
What are the key properties of 4-[(5-nitro-2,3-dihydroindol-1-yl)methyl]benzaldehyde;(E)-4-[4-[(5-nitro-2,3-dihydroindol-1-yl)methyl]phenyl]but-3-en-2-one?
4-[(5-nitro-2,3-dihydroindol-1-yl)methyl]benzaldehyde;(E)-4-[4-[(5-nitro-2,3-dihydroindol-1-yl)methyl]phenyl]but-3-en-2-one has a molecular weight of 604.66 g/mol, XLogP of 6.73, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-nitro-2,3-dihydroindol-1-yl)methyl]benzaldehyde;(E)-4-[4-[(5-nitro-2,3-dihydroindol-1-yl)methyl]phenyl]but-3-en-2-one is sourced from PubChem (CID 160632715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).