3-[N-[4-[2-[ethyl(2-hydroxyethyl)amino]ethyl]phenyl]-C-phenylcarbonimidoyl]-5-nitro-1H-indol-2-ol

C27H28N4O4 — CID 135622002

IUPAC3-[N-[4-[2-[ethyl(2-hydroxyethyl)amino]ethyl]phenyl]-C-phenylcarbonimidoyl]-5-nitro-1H-indol-2-ol
SMILESCCN(CCO)CCc1ccc(/N=C(\c2ccccc2)c2c(O)[nH]c3ccc([N+](=O)[O-])cc23)cc1
InChIInChI=1S/C27H28N4O4/c1-2-30(16-17-32)15-14-19-8-10-21(11-9-19)28-26(20-6-4-3-5-7-20)25-23-18-22(31(34)35)12-13-24(23)29-27(25)33/h3-13,18,29,32-33H,2,14-17H2,1H3/b28-26+
InChIKeyXUFMLZXJAYYKGY-BYCLXTJYSA-N
MW472.55 g/mol
LogP4.81
Rot. Bonds10

About 3-[N-[4-[2-[ethyl(2-hydroxyethyl)amino]ethyl]phenyl]-C-phenylcarbonimidoyl]-5-nitro-1H-indol-2-ol

3-[N-[4-[2-[ethyl(2-hydroxyethyl)amino]ethyl]phenyl]-C-phenylcarbonimidoyl]-5-nitro-1H-indol-2-ol (PubChem CID 135622002) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is 3-[N-[4-[2-[ethyl(2-hydroxyethyl)amino]ethyl]phenyl]-C-phenylcarbonimidoyl]-5-nitro-1H-indol-2-ol.

Molecular Properties

Compound Name3-[N-[4-[2-[ethyl(2-hydroxyethyl)amino]ethyl]phenyl]-C-phenylcarbonimidoyl]-5-nitro-1H-indol-2-ol
PubChem CID135622002
Molecular FormulaC27H28N4O4
Molecular Weight472.55 g/mol
Exact Mass472.21
IUPAC Name3-[N-[4-[2-[ethyl(2-hydroxyethyl)amino]ethyl]phenyl]-C-phenylcarbonimidoyl]-5-nitro-1H-indol-2-ol
SMILESCCN(CCO)CCc1ccc(/N=C(\c2ccccc2)c2c(O)[nH]c3ccc([N+](=O)[O-])cc23)cc1
InChIInChI=1S/C27H28N4O4/c1-2-30(16-17-32)15-14-19-8-10-21(11-9-19)28-26(20-6-4-3-5-7-20)25-23-18-22(31(34)35)12-13-24(23)29-27(25)33/h3-13,18,29,32-33H,2,14-17H2,1H3/b28-26+
InChIKeyXUFMLZXJAYYKGY-BYCLXTJYSA-N
XLogP4.81
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 54.81
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

N-[4-[[(2-hydroxy-5-nitro-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]acetamide
CID 135622191
1-[2-[4-[[(2-hydroxy-5-nitro-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]ethyl]-N,N-dimethylpiperidine-4-carboxamide
CID 135622163
2-acetamido-N-[4-[[(2-hydroxy-5-nitro-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]-N-methylacetamide
CID 135622141
ethyl 3-[N-[4-[2-(diethylamino)ethyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135837813
3-[N-[3-[1-(1H-imidazol-5-yl)propyl]phenyl]-C-phenylcarbonimidoyl]-5-nitro-1H-indol-2-ol
CID 135815177
3-[C-[4-(aminomethyl)phenyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)carbonimidoyl]-5-nitro-1H-indol-2-ol
CID 135815208
3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-5-carboxamide
CID 135415859
3-[C-[4-(3-aminopropyl)phenyl]-N-[4-[2-(1H-imidazol-5-yl)ethenyl]phenyl]carbonimidoyl]-5-nitro-1H-indol-2-ol
CID 173286981
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
ethyl 3-[N-[4-[[benzyl(ethyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135838016
3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-N-propyl-1H-indole-5-carboxamide
CID 135618663
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

Frequently Asked Questions

What is the IUPAC name of 3-[N-[4-[2-[ethyl(2-hydroxyethyl)amino]ethyl]phenyl]-C-phenylcarbonimidoyl]-5-nitro-1H-indol-2-ol?
The IUPAC name of 3-[N-[4-[2-[ethyl(2-hydroxyethyl)amino]ethyl]phenyl]-C-phenylcarbonimidoyl]-5-nitro-1H-indol-2-ol (CID 135622002) is 3-[N-[4-[2-[ethyl(2-hydroxyethyl)amino]ethyl]phenyl]-C-phenylcarbonimidoyl]-5-nitro-1H-indol-2-ol.
What is the SMILES notation for 3-[N-[4-[2-[ethyl(2-hydroxyethyl)amino]ethyl]phenyl]-C-phenylcarbonimidoyl]-5-nitro-1H-indol-2-ol?
The canonical SMILES for 3-[N-[4-[2-[ethyl(2-hydroxyethyl)amino]ethyl]phenyl]-C-phenylcarbonimidoyl]-5-nitro-1H-indol-2-ol is CCN(CCO)CCc1ccc(/N=C(\c2ccccc2)c2c(O)[nH]c3ccc([N+](=O)[O-])cc23)cc1.
What is the InChIKey of 3-[N-[4-[2-[ethyl(2-hydroxyethyl)amino]ethyl]phenyl]-C-phenylcarbonimidoyl]-5-nitro-1H-indol-2-ol?
The InChIKey is XUFMLZXJAYYKGY-BYCLXTJYSA-N. The full InChI is InChI=1S/C27H28N4O4/c1-2-30(16-17-32)15-14-19-8-10-21(11-9-19)28-26(20-6-4-3-5-7-20)25-23-18-22(31(34)35)12-13-24(23)29-27(25)33/h3-13,18,29,32-33H,2,14-17H2,1H3/b28-26+.
What are the key properties of 3-[N-[4-[2-[ethyl(2-hydroxyethyl)amino]ethyl]phenyl]-C-phenylcarbonimidoyl]-5-nitro-1H-indol-2-ol?
3-[N-[4-[2-[ethyl(2-hydroxyethyl)amino]ethyl]phenyl]-C-phenylcarbonimidoyl]-5-nitro-1H-indol-2-ol has a molecular weight of 472.55 g/mol, XLogP of 4.81, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[4-[2-[ethyl(2-hydroxyethyl)amino]ethyl]phenyl]-C-phenylcarbonimidoyl]-5-nitro-1H-indol-2-ol is sourced from PubChem (CID 135622002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).