N-[3-[1-(6-ethylpyrimidin-4-yl)-3-(4-methylphenyl)indol-6-yl]phenyl]-4-methyl-3-nitrobenzamide

C35H29N5O3 — CID 58159672

IUPACN-[3-[1-(6-ethylpyrimidin-4-yl)-3-(4-methylphenyl)indol-6-yl]phenyl]-4-methyl-3-nitrobenzamide
SMILESCCc1cc(-n2cc(-c3ccc(C)cc3)c3ccc(-c4cccc(NC(=O)c5ccc(C)c([N+](=O)[O-])c5)c4)cc32)ncn1
InChIInChI=1S/C35H29N5O3/c1-4-28-19-34(37-21-36-28)39-20-31(24-11-8-22(2)9-12-24)30-15-14-26(17-33(30)39)25-6-5-7-29(16-25)38-35(41)27-13-10-23(3)32(18-27)40(42)43/h5-21H,4H2,1-3H3,(H,38,41)
InChIKeyXRQLNUMSPNJVKT-UHFFFAOYSA-N
MW567.65 g/mol
LogP8.09
Rot. Bonds7

About N-[3-[1-(6-ethylpyrimidin-4-yl)-3-(4-methylphenyl)indol-6-yl]phenyl]-4-methyl-3-nitrobenzamide

N-[3-[1-(6-ethylpyrimidin-4-yl)-3-(4-methylphenyl)indol-6-yl]phenyl]-4-methyl-3-nitrobenzamide (PubChem CID 58159672) has the molecular formula C35H29N5O3 and a molecular weight of 567.65 g/mol. Its IUPAC name is N-[3-[1-(6-ethylpyrimidin-4-yl)-3-(4-methylphenyl)indol-6-yl]phenyl]-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[1-(6-ethylpyrimidin-4-yl)-3-(4-methylphenyl)indol-6-yl]phenyl]-4-methyl-3-nitrobenzamide
PubChem CID58159672
Molecular FormulaC35H29N5O3
Molecular Weight567.65 g/mol
Exact Mass567.23
IUPAC NameN-[3-[1-(6-ethylpyrimidin-4-yl)-3-(4-methylphenyl)indol-6-yl]phenyl]-4-methyl-3-nitrobenzamide
SMILESCCc1cc(-n2cc(-c3ccc(C)cc3)c3ccc(-c4cccc(NC(=O)c5ccc(C)c([N+](=O)[O-])c5)c4)cc32)ncn1
InChIInChI=1S/C35H29N5O3/c1-4-28-19-34(37-21-36-28)39-20-31(24-11-8-22(2)9-12-24)30-15-14-26(17-33(30)39)25-6-5-7-29(16-25)38-35(41)27-13-10-23(3)32(18-27)40(42)43/h5-21H,4H2,1-3H3,(H,38,41)
InChIKeyXRQLNUMSPNJVKT-UHFFFAOYSA-N
XLogP8.09
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.65
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-ethylphenyl)-4-methyl-3-nitrobenzamide
CID 844839
N-[3-(hydroxymethyl)phenyl]-4-methyl-3-nitrobenzamide
CID 60629918
N-[3-(6-ethoxypyridazin-3-yl)phenyl]-4-methyl-3-nitrobenzamide
CID 7593622
4-methyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-3-nitrobenzamide
CID 39035457
N-[3-[2-(ethylamino)-1,3-thiazol-4-yl]phenyl]-4-methyl-3-nitrobenzamide
CID 5154094
N-(3-iodophenyl)-4-methyl-3-nitrobenzamide
CID 18076816
N-[4-[3-ethoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-4-methyl-3-nitrobenzamide
CID 1027015
4-methyl-N-[3-[methyl(methylsulfonyl)amino]phenyl]-3-nitrobenzamide
CID 126154265
3-[3-(aminomethyl)phenyl]-N-(4-methyl-3-nitrophenyl)benzamide
CID 166392213
N-(3,5-dimethylphenyl)-4-methyl-3-nitrobenzamide
CID 779436
N-[3-(4-ethylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-nitrobenzamide
CID 145192688
N-[3-(1-hydroxyethyl)phenyl]-4-methyl-3-nitrobenzamide
CID 4099768

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(6-ethylpyrimidin-4-yl)-3-(4-methylphenyl)indol-6-yl]phenyl]-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[3-[1-(6-ethylpyrimidin-4-yl)-3-(4-methylphenyl)indol-6-yl]phenyl]-4-methyl-3-nitrobenzamide (CID 58159672) is N-[3-[1-(6-ethylpyrimidin-4-yl)-3-(4-methylphenyl)indol-6-yl]phenyl]-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[3-[1-(6-ethylpyrimidin-4-yl)-3-(4-methylphenyl)indol-6-yl]phenyl]-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[3-[1-(6-ethylpyrimidin-4-yl)-3-(4-methylphenyl)indol-6-yl]phenyl]-4-methyl-3-nitrobenzamide is CCc1cc(-n2cc(-c3ccc(C)cc3)c3ccc(-c4cccc(NC(=O)c5ccc(C)c([N+](=O)[O-])c5)c4)cc32)ncn1.
What is the InChIKey of N-[3-[1-(6-ethylpyrimidin-4-yl)-3-(4-methylphenyl)indol-6-yl]phenyl]-4-methyl-3-nitrobenzamide?
The InChIKey is XRQLNUMSPNJVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29N5O3/c1-4-28-19-34(37-21-36-28)39-20-31(24-11-8-22(2)9-12-24)30-15-14-26(17-33(30)39)25-6-5-7-29(16-25)38-35(41)27-13-10-23(3)32(18-27)40(42)43/h5-21H,4H2,1-3H3,(H,38,41).
What are the key properties of N-[3-[1-(6-ethylpyrimidin-4-yl)-3-(4-methylphenyl)indol-6-yl]phenyl]-4-methyl-3-nitrobenzamide?
N-[3-[1-(6-ethylpyrimidin-4-yl)-3-(4-methylphenyl)indol-6-yl]phenyl]-4-methyl-3-nitrobenzamide has a molecular weight of 567.65 g/mol, XLogP of 8.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(6-ethylpyrimidin-4-yl)-3-(4-methylphenyl)indol-6-yl]phenyl]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 58159672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).