2-chloro-1-(4-methyl-3-nitrophenyl)indole-3-carbaldehyde;1-(4-methyl-3-nitrophenyl)-2-piperazin-1-ylindole-3-carbaldehyde

C36H31ClN6O6 — CID 87749176

IUPAC2-chloro-1-(4-methyl-3-nitrophenyl)indole-3-carbaldehyde;1-(4-methyl-3-nitrophenyl)-2-piperazin-1-ylindole-3-carbaldehyde
SMILESCc1ccc(-n2c(Cl)c(C=O)c3ccccc32)cc1[N+](=O)[O-].Cc1ccc(-n2c(N3CCNCC3)c(C=O)c3ccccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C20H20N4O3.C16H11ClN2O3/c1-14-6-7-15(12-19(14)24(26)27)23-18-5-3-2-4-16(18)17(13-25)20(23)22-10-8-21-9-11-22;1-10-6-7-11(8-15(10)19(21)22)18-14-5-3-2-4-12(14)13(9-20)16(18)17/h2-7,12-13,21H,8-11H2,1H3;2-9H,1H3
InChIKeyGKCCVHQBSYQMRU-UHFFFAOYSA-N
MW679.13 g/mol
LogP7.38
Rot. Bonds7

About 2-chloro-1-(4-methyl-3-nitrophenyl)indole-3-carbaldehyde;1-(4-methyl-3-nitrophenyl)-2-piperazin-1-ylindole-3-carbaldehyde

2-chloro-1-(4-methyl-3-nitrophenyl)indole-3-carbaldehyde;1-(4-methyl-3-nitrophenyl)-2-piperazin-1-ylindole-3-carbaldehyde (PubChem CID 87749176) has the molecular formula C36H31ClN6O6 and a molecular weight of 679.13 g/mol. Its IUPAC name is 2-chloro-1-(4-methyl-3-nitrophenyl)indole-3-carbaldehyde;1-(4-methyl-3-nitrophenyl)-2-piperazin-1-ylindole-3-carbaldehyde.

Molecular Properties

Compound Name2-chloro-1-(4-methyl-3-nitrophenyl)indole-3-carbaldehyde;1-(4-methyl-3-nitrophenyl)-2-piperazin-1-ylindole-3-carbaldehyde
PubChem CID87749176
Molecular FormulaC36H31ClN6O6
Molecular Weight679.13 g/mol
Exact Mass678.20
IUPAC Name2-chloro-1-(4-methyl-3-nitrophenyl)indole-3-carbaldehyde;1-(4-methyl-3-nitrophenyl)-2-piperazin-1-ylindole-3-carbaldehyde
SMILESCc1ccc(-n2c(Cl)c(C=O)c3ccccc32)cc1[N+](=O)[O-].Cc1ccc(-n2c(N3CCNCC3)c(C=O)c3ccccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C20H20N4O3.C16H11ClN2O3/c1-14-6-7-15(12-19(14)24(26)27)23-18-5-3-2-4-16(18)17(13-25)20(23)22-10-8-21-9-11-22;1-10-6-7-11(8-15(10)19(21)22)18-14-5-3-2-4-12(14)13(9-20)16(18)17/h2-7,12-13,21H,8-11H2,1H3;2-9H,1H3
InChIKeyGKCCVHQBSYQMRU-UHFFFAOYSA-N
XLogP7.38
TPSA145.55 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.13
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-chloro-1-thiophen-3-ylindole-3-carbaldehyde;2-piperazin-1-yl-1-thiophen-3-ylindole-3-carbaldehyde
CID 87892459
5-methyl-1-phenyl-2-piperazin-1-ylindole-3-carbaldehyde
CID 59754754
1-(4-butylphenyl)-2-piperazin-1-ylindole-3-carbaldehyde;hydrochloride
CID 86596814
1-(4-chloro-3-nitrophenyl)piperazine
CID 4738747
2-piperazin-1-yl-1-(2-pyridin-4-ylphenyl)indole-3-carbaldehyde
CID 87374284
1-(4-methyl-3-nitrophenyl)indole-2-carboxylic acid
CID 69378829
2-(3-formylpiperazin-1-yl)-1-phenylindole-3-carbaldehyde
CID 88916499
1-(3-methyl-4-nitrophenyl)-1,4-diazepane
CID 13007953
tert-butyl formate;1-(3-methyl-4-nitrophenyl)piperazine
CID 174635518
1-(2-chloro-3-nitrophenyl)piperazine
CID 20644619
2-chloro-6-methyl-3-nitrobenzaldehyde
CID 119014184
ethane;1-(3-nitro-4-phenylsulfanylphenyl)piperazine
CID 91457988

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(4-methyl-3-nitrophenyl)indole-3-carbaldehyde;1-(4-methyl-3-nitrophenyl)-2-piperazin-1-ylindole-3-carbaldehyde?
The IUPAC name of 2-chloro-1-(4-methyl-3-nitrophenyl)indole-3-carbaldehyde;1-(4-methyl-3-nitrophenyl)-2-piperazin-1-ylindole-3-carbaldehyde (CID 87749176) is 2-chloro-1-(4-methyl-3-nitrophenyl)indole-3-carbaldehyde;1-(4-methyl-3-nitrophenyl)-2-piperazin-1-ylindole-3-carbaldehyde.
What is the SMILES notation for 2-chloro-1-(4-methyl-3-nitrophenyl)indole-3-carbaldehyde;1-(4-methyl-3-nitrophenyl)-2-piperazin-1-ylindole-3-carbaldehyde?
The canonical SMILES for 2-chloro-1-(4-methyl-3-nitrophenyl)indole-3-carbaldehyde;1-(4-methyl-3-nitrophenyl)-2-piperazin-1-ylindole-3-carbaldehyde is Cc1ccc(-n2c(Cl)c(C=O)c3ccccc32)cc1[N+](=O)[O-].Cc1ccc(-n2c(N3CCNCC3)c(C=O)c3ccccc32)cc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-1-(4-methyl-3-nitrophenyl)indole-3-carbaldehyde;1-(4-methyl-3-nitrophenyl)-2-piperazin-1-ylindole-3-carbaldehyde?
The InChIKey is GKCCVHQBSYQMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3.C16H11ClN2O3/c1-14-6-7-15(12-19(14)24(26)27)23-18-5-3-2-4-16(18)17(13-25)20(23)22-10-8-21-9-11-22;1-10-6-7-11(8-15(10)19(21)22)18-14-5-3-2-4-12(14)13(9-20)16(18)17/h2-7,12-13,21H,8-11H2,1H3;2-9H,1H3.
What are the key properties of 2-chloro-1-(4-methyl-3-nitrophenyl)indole-3-carbaldehyde;1-(4-methyl-3-nitrophenyl)-2-piperazin-1-ylindole-3-carbaldehyde?
2-chloro-1-(4-methyl-3-nitrophenyl)indole-3-carbaldehyde;1-(4-methyl-3-nitrophenyl)-2-piperazin-1-ylindole-3-carbaldehyde has a molecular weight of 679.13 g/mol, XLogP of 7.38, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(4-methyl-3-nitrophenyl)indole-3-carbaldehyde;1-(4-methyl-3-nitrophenyl)-2-piperazin-1-ylindole-3-carbaldehyde is sourced from PubChem (CID 87749176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).