3-[C-[4-(3-aminopropyl)phenyl]-N-[4-[2-(1H-imidazol-5-yl)ethenyl]phenyl]carbonimidoyl]-5-nitro-1H-indol-2-ol

C29H26N6O3 — CID 173286981

IUPAC3-[C-[4-(3-aminopropyl)phenyl]-N-[4-[2-(1H-imidazol-5-yl)ethenyl]phenyl]carbonimidoyl]-5-nitro-1H-indol-2-ol
SMILESNCCCc1ccc(/C(=N\c2ccc(C=Cc3cnc[nH]3)cc2)c2c(O)[nH]c3ccc([N+](=O)[O-])cc23)cc1
InChIInChI=1S/C29H26N6O3/c30-15-1-2-19-3-8-21(9-4-19)28(27-25-16-24(35(37)38)13-14-26(25)34-29(27)36)33-22-10-5-20(6-11-22)7-12-23-17-31-18-32-23/h3-14,16-18,34,36H,1-2,15,30H2,(H,31,32)/b12-7?,33-28+
InChIKeyLLAZTQHDTKDCNM-RYTGYBLLSA-N
MW506.57 g/mol
LogP5.74
Rot. Bonds9

About 3-[C-[4-(3-aminopropyl)phenyl]-N-[4-[2-(1H-imidazol-5-yl)ethenyl]phenyl]carbonimidoyl]-5-nitro-1H-indol-2-ol

3-[C-[4-(3-aminopropyl)phenyl]-N-[4-[2-(1H-imidazol-5-yl)ethenyl]phenyl]carbonimidoyl]-5-nitro-1H-indol-2-ol (PubChem CID 173286981) has the molecular formula C29H26N6O3 and a molecular weight of 506.57 g/mol. Its IUPAC name is 3-[C-[4-(3-aminopropyl)phenyl]-N-[4-[2-(1H-imidazol-5-yl)ethenyl]phenyl]carbonimidoyl]-5-nitro-1H-indol-2-ol.

Molecular Properties

Compound Name3-[C-[4-(3-aminopropyl)phenyl]-N-[4-[2-(1H-imidazol-5-yl)ethenyl]phenyl]carbonimidoyl]-5-nitro-1H-indol-2-ol
PubChem CID173286981
Molecular FormulaC29H26N6O3
Molecular Weight506.57 g/mol
Exact Mass506.21
IUPAC Name3-[C-[4-(3-aminopropyl)phenyl]-N-[4-[2-(1H-imidazol-5-yl)ethenyl]phenyl]carbonimidoyl]-5-nitro-1H-indol-2-ol
SMILESNCCCc1ccc(/C(=N\c2ccc(C=Cc3cnc[nH]3)cc2)c2c(O)[nH]c3ccc([N+](=O)[O-])cc23)cc1
InChIInChI=1S/C29H26N6O3/c30-15-1-2-19-3-8-21(9-4-19)28(27-25-16-24(35(37)38)13-14-26(25)34-29(27)36)33-22-10-5-20(6-11-22)7-12-23-17-31-18-32-23/h3-14,16-18,34,36H,1-2,15,30H2,(H,31,32)/b12-7?,33-28+
InChIKeyLLAZTQHDTKDCNM-RYTGYBLLSA-N
XLogP5.74
TPSA146.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.57
LogP ≤ 55.74
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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Frequently Asked Questions

What is the IUPAC name of 3-[C-[4-(3-aminopropyl)phenyl]-N-[4-[2-(1H-imidazol-5-yl)ethenyl]phenyl]carbonimidoyl]-5-nitro-1H-indol-2-ol?
The IUPAC name of 3-[C-[4-(3-aminopropyl)phenyl]-N-[4-[2-(1H-imidazol-5-yl)ethenyl]phenyl]carbonimidoyl]-5-nitro-1H-indol-2-ol (CID 173286981) is 3-[C-[4-(3-aminopropyl)phenyl]-N-[4-[2-(1H-imidazol-5-yl)ethenyl]phenyl]carbonimidoyl]-5-nitro-1H-indol-2-ol.
What is the SMILES notation for 3-[C-[4-(3-aminopropyl)phenyl]-N-[4-[2-(1H-imidazol-5-yl)ethenyl]phenyl]carbonimidoyl]-5-nitro-1H-indol-2-ol?
The canonical SMILES for 3-[C-[4-(3-aminopropyl)phenyl]-N-[4-[2-(1H-imidazol-5-yl)ethenyl]phenyl]carbonimidoyl]-5-nitro-1H-indol-2-ol is NCCCc1ccc(/C(=N\c2ccc(C=Cc3cnc[nH]3)cc2)c2c(O)[nH]c3ccc([N+](=O)[O-])cc23)cc1.
What is the InChIKey of 3-[C-[4-(3-aminopropyl)phenyl]-N-[4-[2-(1H-imidazol-5-yl)ethenyl]phenyl]carbonimidoyl]-5-nitro-1H-indol-2-ol?
The InChIKey is LLAZTQHDTKDCNM-RYTGYBLLSA-N. The full InChI is InChI=1S/C29H26N6O3/c30-15-1-2-19-3-8-21(9-4-19)28(27-25-16-24(35(37)38)13-14-26(25)34-29(27)36)33-22-10-5-20(6-11-22)7-12-23-17-31-18-32-23/h3-14,16-18,34,36H,1-2,15,30H2,(H,31,32)/b12-7?,33-28+.
What are the key properties of 3-[C-[4-(3-aminopropyl)phenyl]-N-[4-[2-(1H-imidazol-5-yl)ethenyl]phenyl]carbonimidoyl]-5-nitro-1H-indol-2-ol?
3-[C-[4-(3-aminopropyl)phenyl]-N-[4-[2-(1H-imidazol-5-yl)ethenyl]phenyl]carbonimidoyl]-5-nitro-1H-indol-2-ol has a molecular weight of 506.57 g/mol, XLogP of 5.74, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[C-[4-(3-aminopropyl)phenyl]-N-[4-[2-(1H-imidazol-5-yl)ethenyl]phenyl]carbonimidoyl]-5-nitro-1H-indol-2-ol is sourced from PubChem (CID 173286981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).