3-[C-[4-(aminomethyl)phenyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)carbonimidoyl]-5-nitro-1H-indol-2-ol

C25H23N5O3 — CID 135815208

IUPAC3-[C-[4-(aminomethyl)phenyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)carbonimidoyl]-5-nitro-1H-indol-2-ol
SMILESNCc1ccc(/C(=N\c2ccc3c(c2)CCNC3)c2c(O)[nH]c3ccc([N+](=O)[O-])cc23)cc1
InChIInChI=1S/C25H23N5O3/c26-13-15-1-3-16(4-2-15)24(28-19-6-5-18-14-27-10-9-17(18)11-19)23-21-12-20(30(32)33)7-8-22(21)29-25(23)31/h1-8,11-12,27,29,31H,9-10,13-14,26H2/b28-24+
InChIKeyDSVUHYBLGXMJKZ-ZZIIXHQDSA-N
MW441.49 g/mol
LogP4.06
Rot. Bonds5

About 3-[C-[4-(aminomethyl)phenyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)carbonimidoyl]-5-nitro-1H-indol-2-ol

3-[C-[4-(aminomethyl)phenyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)carbonimidoyl]-5-nitro-1H-indol-2-ol (PubChem CID 135815208) has the molecular formula C25H23N5O3 and a molecular weight of 441.49 g/mol. Its IUPAC name is 3-[C-[4-(aminomethyl)phenyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)carbonimidoyl]-5-nitro-1H-indol-2-ol.

Molecular Properties

Compound Name3-[C-[4-(aminomethyl)phenyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)carbonimidoyl]-5-nitro-1H-indol-2-ol
PubChem CID135815208
Molecular FormulaC25H23N5O3
Molecular Weight441.49 g/mol
Exact Mass441.18
IUPAC Name3-[C-[4-(aminomethyl)phenyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)carbonimidoyl]-5-nitro-1H-indol-2-ol
SMILESNCc1ccc(/C(=N\c2ccc3c(c2)CCNC3)c2c(O)[nH]c3ccc([N+](=O)[O-])cc23)cc1
InChIInChI=1S/C25H23N5O3/c26-13-15-1-3-16(4-2-15)24(28-19-6-5-18-14-27-10-9-17(18)11-19)23-21-12-20(30(32)33)7-8-22(21)29-25(23)31/h1-8,11-12,27,29,31H,9-10,13-14,26H2/b28-24+
InChIKeyDSVUHYBLGXMJKZ-ZZIIXHQDSA-N
XLogP4.06
TPSA129.57 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 54.06
H-Bond Donors ≤ 54
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

N-[4-[[(2-hydroxy-5-nitro-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]acetamide
CID 135622191
3-[C-[4-(3-aminopropyl)phenyl]-N-[4-[2-(1H-imidazol-5-yl)ethenyl]phenyl]carbonimidoyl]-5-nitro-1H-indol-2-ol
CID 173286981
3-[N-[4-[2-[ethyl(2-hydroxyethyl)amino]ethyl]phenyl]-C-phenylcarbonimidoyl]-5-nitro-1H-indol-2-ol
CID 135622002
1-[[4-[C-(2-hydroxy-5-nitro-1H-indol-3-yl)-N-[4-(2-methyl-1H-imidazol-5-yl)phenyl]carbonimidoyl]phenyl]methyl]piperidin-2-one
CID 135815204
3-[C-[4-(2-aminoethyl)phenyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one
CID 57045150
1-[2-[4-[[(2-hydroxy-5-nitro-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]ethyl]-N,N-dimethylpiperidine-4-carboxamide
CID 135622163
1-[3-[4-[C-(2-hydroxy-5-nitro-1H-indol-3-yl)-N-[4-(1-methylimidazol-2-yl)phenyl]carbonimidoyl]phenyl]propyl]pyrrolidin-2-one
CID 135815167
1-[2-[4-[N-[4-(2-ethyl-1H-imidazol-5-yl)phenyl]-C-(2-hydroxy-5-nitro-1H-indol-3-yl)carbonimidoyl]phenyl]ethyl]pyrrolidin-2-one
CID 135815110
2-acetamido-N-[4-[[(2-hydroxy-5-nitro-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]-N-methylacetamide
CID 135622141
3-[N-[3-[1-(1H-imidazol-5-yl)propyl]phenyl]-C-phenylcarbonimidoyl]-5-nitro-1H-indol-2-ol
CID 135815177
[amino(sulfanyl)methylidene]-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]azanium
CID 91932643
7-nitro-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 91017574

Frequently Asked Questions

What is the IUPAC name of 3-[C-[4-(aminomethyl)phenyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)carbonimidoyl]-5-nitro-1H-indol-2-ol?
The IUPAC name of 3-[C-[4-(aminomethyl)phenyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)carbonimidoyl]-5-nitro-1H-indol-2-ol (CID 135815208) is 3-[C-[4-(aminomethyl)phenyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)carbonimidoyl]-5-nitro-1H-indol-2-ol.
What is the SMILES notation for 3-[C-[4-(aminomethyl)phenyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)carbonimidoyl]-5-nitro-1H-indol-2-ol?
The canonical SMILES for 3-[C-[4-(aminomethyl)phenyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)carbonimidoyl]-5-nitro-1H-indol-2-ol is NCc1ccc(/C(=N\c2ccc3c(c2)CCNC3)c2c(O)[nH]c3ccc([N+](=O)[O-])cc23)cc1.
What is the InChIKey of 3-[C-[4-(aminomethyl)phenyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)carbonimidoyl]-5-nitro-1H-indol-2-ol?
The InChIKey is DSVUHYBLGXMJKZ-ZZIIXHQDSA-N. The full InChI is InChI=1S/C25H23N5O3/c26-13-15-1-3-16(4-2-15)24(28-19-6-5-18-14-27-10-9-17(18)11-19)23-21-12-20(30(32)33)7-8-22(21)29-25(23)31/h1-8,11-12,27,29,31H,9-10,13-14,26H2/b28-24+.
What are the key properties of 3-[C-[4-(aminomethyl)phenyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)carbonimidoyl]-5-nitro-1H-indol-2-ol?
3-[C-[4-(aminomethyl)phenyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)carbonimidoyl]-5-nitro-1H-indol-2-ol has a molecular weight of 441.49 g/mol, XLogP of 4.06, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[C-[4-(aminomethyl)phenyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)carbonimidoyl]-5-nitro-1H-indol-2-ol is sourced from PubChem (CID 135815208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).