(4-chloro-3-nitrophenyl)-(1H-indol-3-yl)methanimine

C15H10ClN3O2 — CID 135580510

IUPAC(4-chloro-3-nitrophenyl)-(1H-indol-3-yl)methanimine
SMILES[H]/N=C(\c1ccc(Cl)c([N+](=O)[O-])c1)c1c[nH]c2ccccc12
InChIInChI=1S/C15H10ClN3O2/c16-12-6-5-9(7-14(12)19(20)21)15(17)11-8-18-13-4-2-1-3-10(11)13/h1-8,17-18H/b17-15+
InChIKeyKTNTWUOKOKLNMV-BMRADRMJSA-N
MW299.72 g/mol
LogP4.15
Rot. Bonds3

About (4-chloro-3-nitrophenyl)-(1H-indol-3-yl)methanimine

(4-chloro-3-nitrophenyl)-(1H-indol-3-yl)methanimine (PubChem CID 135580510) has the molecular formula C15H10ClN3O2 and a molecular weight of 299.72 g/mol. Its IUPAC name is (4-chloro-3-nitrophenyl)-(1H-indol-3-yl)methanimine.

Molecular Properties

Compound Name(4-chloro-3-nitrophenyl)-(1H-indol-3-yl)methanimine
PubChem CID135580510
Molecular FormulaC15H10ClN3O2
Molecular Weight299.72 g/mol
Exact Mass299.05
IUPAC Name(4-chloro-3-nitrophenyl)-(1H-indol-3-yl)methanimine
SMILES[H]/N=C(\c1ccc(Cl)c([N+](=O)[O-])c1)c1c[nH]c2ccccc12
InChIInChI=1S/C15H10ClN3O2/c16-12-6-5-9(7-14(12)19(20)21)15(17)11-8-18-13-4-2-1-3-10(11)13/h1-8,17-18H/b17-15+
InChIKeyKTNTWUOKOKLNMV-BMRADRMJSA-N
XLogP4.15
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.72
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

[2-(1H-indol-3-yl)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 4856745
N-(4-chloro-3-nitrophenyl)-1-(1H-indole-3-carbonyl)azetidine-3-carboxamide
CID 90511872
N'-(4-chloro-2-nitrobenzoyl)-1H-indole-3-carbohydrazide
CID 30145216
2-(1H-indole-3-carbonyl)-6-nitrobenzoic acid
CID 154150793
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate
CID 8603996
3-chloro-4-nitro-1H-indole
CID 12049863
N-[(1H-indole-3-carbonylamino)carbamothioyl]-4-methoxy-3-nitrobenzamide
CID 3660311
N-[2-[[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-methyl-3-nitrobenzamide
CID 24629049
(S)-1H-indol-3-yl-(2-nitrophenyl)methanol
CID 101411008
3-(4-nitrobenzoyl)-1H-quinolin-4-one
CID 4606480
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
CID 7767983
(2R)-1-(1H-indol-3-yl)-2-(2-nitrophenoxy)propan-1-one
CID 7819094

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-nitrophenyl)-(1H-indol-3-yl)methanimine?
The IUPAC name of (4-chloro-3-nitrophenyl)-(1H-indol-3-yl)methanimine (CID 135580510) is (4-chloro-3-nitrophenyl)-(1H-indol-3-yl)methanimine.
What is the SMILES notation for (4-chloro-3-nitrophenyl)-(1H-indol-3-yl)methanimine?
The canonical SMILES for (4-chloro-3-nitrophenyl)-(1H-indol-3-yl)methanimine is [H]/N=C(\c1ccc(Cl)c([N+](=O)[O-])c1)c1c[nH]c2ccccc12.
What is the InChIKey of (4-chloro-3-nitrophenyl)-(1H-indol-3-yl)methanimine?
The InChIKey is KTNTWUOKOKLNMV-BMRADRMJSA-N. The full InChI is InChI=1S/C15H10ClN3O2/c16-12-6-5-9(7-14(12)19(20)21)15(17)11-8-18-13-4-2-1-3-10(11)13/h1-8,17-18H/b17-15+.
What are the key properties of (4-chloro-3-nitrophenyl)-(1H-indol-3-yl)methanimine?
(4-chloro-3-nitrophenyl)-(1H-indol-3-yl)methanimine has a molecular weight of 299.72 g/mol, XLogP of 4.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-nitrophenyl)-(1H-indol-3-yl)methanimine is sourced from PubChem (CID 135580510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).