3-[C-[4-(2-aminoethyl)phenyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one

C26H25N5O3 — CID 57045150

IUPAC3-[C-[4-(2-aminoethyl)phenyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one
SMILESNCCc1ccc(/C(=N\c2ccc3c(c2)CCNC3)C2C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1
InChIInChI=1S/C26H25N5O3/c27-11-9-16-1-3-17(4-2-16)25(29-20-6-5-19-15-28-12-10-18(19)13-20)24-22-14-21(31(33)34)7-8-23(22)30-26(24)32/h1-8,13-14,24,28H,9-12,15,27H2,(H,30,32)/b29-25+
InChIKeySHBPVQCFZZLNNB-XLVZBRSZSA-N
MW455.52 g/mol
LogP3.60
Rot. Bonds6

About 3-[C-[4-(2-aminoethyl)phenyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one

3-[C-[4-(2-aminoethyl)phenyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one (PubChem CID 57045150) has the molecular formula C26H25N5O3 and a molecular weight of 455.52 g/mol. Its IUPAC name is 3-[C-[4-(2-aminoethyl)phenyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name3-[C-[4-(2-aminoethyl)phenyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one
PubChem CID57045150
Molecular FormulaC26H25N5O3
Molecular Weight455.52 g/mol
Exact Mass455.20
IUPAC Name3-[C-[4-(2-aminoethyl)phenyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one
SMILESNCCc1ccc(/C(=N\c2ccc3c(c2)CCNC3)C2C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1
InChIInChI=1S/C26H25N5O3/c27-11-9-16-1-3-17(4-2-16)25(29-20-6-5-19-15-28-12-10-18(19)13-20)24-22-14-21(31(33)34)7-8-23(22)30-26(24)32/h1-8,13-14,24,28H,9-12,15,27H2,(H,30,32)/b29-25+
InChIKeySHBPVQCFZZLNNB-XLVZBRSZSA-N
XLogP3.60
TPSA122.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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

5-nitro-3-[C-[4-(2-piperidin-1-ylethyl)phenyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)carbonimidoyl]-1,3-dihydroindol-2-one
CID 57042693
N-[3-[4-[C-(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)carbonimidoyl]phenyl]propyl]acetamide
CID 57065722
5-[[4-[[[4-(2-aminoethyl)phenyl]-(5-nitro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]methylidene]imidazolidine-2,4-dione
CID 56993529
3-[N-(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)-C-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one
CID 56981730
5-nitro-3-[N-[4-(pyrrolidin-1-ylmethyl)phenyl]-C-[4-(3-pyrrolidin-1-ylpropyl)phenyl]carbonimidoyl]-1,3-dihydroindol-2-one
CID 57079815
3-[N-(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)-C-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one
CID 57193177
3-[N-[4-[[benzyl(methyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-5-nitro-1,3-dihydroindol-2-one
CID 91083091
3-[N-[4-[(dimethylamino)methyl]phenyl]-C-(4-methylphenyl)carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one
CID 90941067
5-nitro-3-[N-[4-[3-(2-oxopyrrolidin-1-yl)propyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one
CID 57071582
5-nitro-3-[C-phenyl-N-[4-(pyrrol-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-2-one
CID 57134613
5-nitro-3-[N-[4-[(5-oxo-1H-pyrazol-2-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one
CID 57102702
3-[N-(4-bromophenyl)-C-phenylcarbonimidoyl]-5-nitro-1,3-dihydroindol-2-one
CID 57035067

Frequently Asked Questions

What is the IUPAC name of 3-[C-[4-(2-aminoethyl)phenyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one?
The IUPAC name of 3-[C-[4-(2-aminoethyl)phenyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one (CID 57045150) is 3-[C-[4-(2-aminoethyl)phenyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one.
What is the SMILES notation for 3-[C-[4-(2-aminoethyl)phenyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one?
The canonical SMILES for 3-[C-[4-(2-aminoethyl)phenyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one is NCCc1ccc(/C(=N\c2ccc3c(c2)CCNC3)C2C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1.
What is the InChIKey of 3-[C-[4-(2-aminoethyl)phenyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one?
The InChIKey is SHBPVQCFZZLNNB-XLVZBRSZSA-N. The full InChI is InChI=1S/C26H25N5O3/c27-11-9-16-1-3-17(4-2-16)25(29-20-6-5-19-15-28-12-10-18(19)13-20)24-22-14-21(31(33)34)7-8-23(22)30-26(24)32/h1-8,13-14,24,28H,9-12,15,27H2,(H,30,32)/b29-25+.
What are the key properties of 3-[C-[4-(2-aminoethyl)phenyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one?
3-[C-[4-(2-aminoethyl)phenyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one has a molecular weight of 455.52 g/mol, XLogP of 3.60, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[C-[4-(2-aminoethyl)phenyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one is sourced from PubChem (CID 57045150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).