3-[(1R,2S)-1,2-diphenylpentyl]-1-(4-nitrophenyl)sulfonylindole

C31H28N2O4S — CID 102474721

IUPAC3-[(1R,2S)-1,2-diphenylpentyl]-1-(4-nitrophenyl)sulfonylindole
SMILESCCC[C@H](c1ccccc1)[C@H](c1ccccc1)c1cn(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc12
InChIInChI=1S/C31H28N2O4S/c1-2-11-27(23-12-5-3-6-13-23)31(24-14-7-4-8-15-24)29-22-32(30-17-10-9-16-28(29)30)38(36,37)26-20-18-25(19-21-26)33(34)35/h3-10,12-22,27,31H,2,11H2,1H3/t27-,31+/m1/s1
InChIKeyIGXNVOVZBRIQDF-JOMNFKBKSA-N
MW524.64 g/mol
LogP7.50
Rot. Bonds9

About 3-[(1R,2S)-1,2-diphenylpentyl]-1-(4-nitrophenyl)sulfonylindole

3-[(1R,2S)-1,2-diphenylpentyl]-1-(4-nitrophenyl)sulfonylindole (PubChem CID 102474721) has the molecular formula C31H28N2O4S and a molecular weight of 524.64 g/mol. Its IUPAC name is 3-[(1R,2S)-1,2-diphenylpentyl]-1-(4-nitrophenyl)sulfonylindole.

Molecular Properties

Compound Name3-[(1R,2S)-1,2-diphenylpentyl]-1-(4-nitrophenyl)sulfonylindole
PubChem CID102474721
Molecular FormulaC31H28N2O4S
Molecular Weight524.64 g/mol
Exact Mass524.18
IUPAC Name3-[(1R,2S)-1,2-diphenylpentyl]-1-(4-nitrophenyl)sulfonylindole
SMILESCCC[C@H](c1ccccc1)[C@H](c1ccccc1)c1cn(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc12
InChIInChI=1S/C31H28N2O4S/c1-2-11-27(23-12-5-3-6-13-23)31(24-14-7-4-8-15-24)29-22-32(30-17-10-9-16-28(29)30)38(36,37)26-20-18-25(19-21-26)33(34)35/h3-10,12-22,27,31H,2,11H2,1H3/t27-,31+/m1/s1
InChIKeyIGXNVOVZBRIQDF-JOMNFKBKSA-N
XLogP7.50
TPSA82.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.64
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(2S,3R)-3-[1-(benzenesulfonyl)indol-3-yl]-2-ethyl-4-nitrobutanal
CID 71613433
(3S)-3-[1-(benzenesulfonyl)indol-3-yl]butanenitrile
CID 10892690
(2S,3R)-2-benzyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-nitrobutanal
CID 71613632
(2S)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-oxo-4-phenylbutanenitrile
CID 162417672
1-[1-(benzenesulfonyl)indol-3-yl]-3-methylbut-3-en-1-ol
CID 10521192
3-(1-methylindol-3-yl)-2-nitro-3-phenylpropanenitrile
CID 4256294
(2R,3R)-3-(1-methylindol-3-yl)-2-nitro-3-phenylpropanenitrile
CID 40553243
1-methyl-3-[2-nitro-1-(4-nitrophenyl)ethyl]indole
CID 135011392
[5-nitro-1-(4-nitrophenyl)sulfonylindol-3-yl]methyl (2S)-2-amino-3-phenylpropanoate
CID 102595912
1-(4-butylphenyl)sulfonylindole-3-carboxylic acid
CID 59596767
9-ethyl-3-(4-nitrophenyl)sulfonylcarbazole
CID 134312293
3-[bis(4-methoxyphenyl)methyl]-1-(4-methylphenyl)sulfonylindole
CID 132561494

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S)-1,2-diphenylpentyl]-1-(4-nitrophenyl)sulfonylindole?
The IUPAC name of 3-[(1R,2S)-1,2-diphenylpentyl]-1-(4-nitrophenyl)sulfonylindole (CID 102474721) is 3-[(1R,2S)-1,2-diphenylpentyl]-1-(4-nitrophenyl)sulfonylindole.
What is the SMILES notation for 3-[(1R,2S)-1,2-diphenylpentyl]-1-(4-nitrophenyl)sulfonylindole?
The canonical SMILES for 3-[(1R,2S)-1,2-diphenylpentyl]-1-(4-nitrophenyl)sulfonylindole is CCC[C@H](c1ccccc1)[C@H](c1ccccc1)c1cn(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc12.
What is the InChIKey of 3-[(1R,2S)-1,2-diphenylpentyl]-1-(4-nitrophenyl)sulfonylindole?
The InChIKey is IGXNVOVZBRIQDF-JOMNFKBKSA-N. The full InChI is InChI=1S/C31H28N2O4S/c1-2-11-27(23-12-5-3-6-13-23)31(24-14-7-4-8-15-24)29-22-32(30-17-10-9-16-28(29)30)38(36,37)26-20-18-25(19-21-26)33(34)35/h3-10,12-22,27,31H,2,11H2,1H3/t27-,31+/m1/s1.
What are the key properties of 3-[(1R,2S)-1,2-diphenylpentyl]-1-(4-nitrophenyl)sulfonylindole?
3-[(1R,2S)-1,2-diphenylpentyl]-1-(4-nitrophenyl)sulfonylindole has a molecular weight of 524.64 g/mol, XLogP of 7.50, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2S)-1,2-diphenylpentyl]-1-(4-nitrophenyl)sulfonylindole is sourced from PubChem (CID 102474721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).