N-[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-4-methylsulfonyl-2-nitroaniline

C24H23N3O5S — CID 40943682

IUPACN-[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-4-methylsulfonyl-2-nitroaniline
SMILESCOc1ccc([C@@H](CNc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C24H23N3O5S/c1-32-17-9-7-16(8-10-17)20(21-15-25-22-6-4-3-5-19(21)22)14-26-23-12-11-18(33(2,30)31)13-24(23)27(28)29/h3-13,15,20,25-26H,14H2,1-2H3/t20-/m1/s1
InChIKeyXIANHHRMBLROFT-HXUWFJFHSA-N
MW465.53 g/mol
LogP4.73
Rot. Bonds8

About N-[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-4-methylsulfonyl-2-nitroaniline

N-[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-4-methylsulfonyl-2-nitroaniline (PubChem CID 40943682) has the molecular formula C24H23N3O5S and a molecular weight of 465.53 g/mol. Its IUPAC name is N-[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-4-methylsulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-4-methylsulfonyl-2-nitroaniline
PubChem CID40943682
Molecular FormulaC24H23N3O5S
Molecular Weight465.53 g/mol
Exact Mass465.14
IUPAC NameN-[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-4-methylsulfonyl-2-nitroaniline
SMILESCOc1ccc([C@@H](CNc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C24H23N3O5S/c1-32-17-9-7-16(8-10-17)20(21-15-25-22-6-4-3-5-19(21)22)14-26-23-12-11-18(33(2,30)31)13-24(23)27(28)29/h3-13,15,20,25-26H,14H2,1-2H3/t20-/m1/s1
InChIKeyXIANHHRMBLROFT-HXUWFJFHSA-N
XLogP4.73
TPSA114.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 54.73
H-Bond Donors ≤ 52
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-[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-nitrobenzenesulfonamide
CID 30328329
(1R)-1-(4-methoxyphenyl)-N,N-dimethyl-N'-(4-methylsulfonyl-2-nitrophenyl)ethane-1,2-diamine
CID 7760887
N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-nitropyridin-2-amine
CID 9113383
N-[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-nitropyridin-2-amine
CID 9113380
4-(cyclopropylamino)-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-nitrobenzamide
CID 55343750
(1R)-1-(2-methoxyphenyl)-N,N-dimethyl-N'-(4-methylsulfonyl-2-nitrophenyl)ethane-1,2-diamine
CID 9107198
N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-methylsulfonylpropanamide
CID 60544253
N-[(1S)-1-(4-methoxyphenyl)propyl]-4-methylsulfonyl-2-nitroaniline
CID 9340169
N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-(5-nitropyrazol-1-yl)acetamide
CID 138995409
N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]propanamide
CID 31216063
1-[2-fluoro-6-[[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]phenyl]ethanone
CID 55431981
3-(1H-indol-3-yl)-3-(4-methoxyphenyl)-1-(4-nitrophenyl)propan-1-one
CID 24851301

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-4-methylsulfonyl-2-nitroaniline?
The IUPAC name of N-[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-4-methylsulfonyl-2-nitroaniline (CID 40943682) is N-[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-4-methylsulfonyl-2-nitroaniline.
What is the SMILES notation for N-[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-4-methylsulfonyl-2-nitroaniline?
The canonical SMILES for N-[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-4-methylsulfonyl-2-nitroaniline is COc1ccc([C@@H](CNc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])c2c[nH]c3ccccc23)cc1.
What is the InChIKey of N-[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-4-methylsulfonyl-2-nitroaniline?
The InChIKey is XIANHHRMBLROFT-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H23N3O5S/c1-32-17-9-7-16(8-10-17)20(21-15-25-22-6-4-3-5-19(21)22)14-26-23-12-11-18(33(2,30)31)13-24(23)27(28)29/h3-13,15,20,25-26H,14H2,1-2H3/t20-/m1/s1.
What are the key properties of N-[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-4-methylsulfonyl-2-nitroaniline?
N-[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-4-methylsulfonyl-2-nitroaniline has a molecular weight of 465.53 g/mol, XLogP of 4.73, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-4-methylsulfonyl-2-nitroaniline is sourced from PubChem (CID 40943682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).