[1-(benzenesulfonyl)-2-methylindol-3-yl]-[4-(4,5-dimethoxy-2-nitrophenyl)-1H-pyrrol-3-yl]methanone

C28H23N3O7S — CID 25223014

IUPAC[1-(benzenesulfonyl)-2-methylindol-3-yl]-[4-(4,5-dimethoxy-2-nitrophenyl)-1H-pyrrol-3-yl]methanone
SMILESCOc1cc(-c2c[nH]cc2C(=O)c2c(C)n(S(=O)(=O)c3ccccc3)c3ccccc23)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C28H23N3O7S/c1-17-27(19-11-7-8-12-23(19)30(17)39(35,36)18-9-5-4-6-10-18)28(32)22-16-29-15-21(22)20-13-25(37-2)26(38-3)14-24(20)31(33)34/h4-16,29H,1-3H3
InChIKeyDDMKITAJNDBYAJ-UHFFFAOYSA-N
MW545.57 g/mol
LogP5.34
Rot. Bonds8

About [1-(benzenesulfonyl)-2-methylindol-3-yl]-[4-(4,5-dimethoxy-2-nitrophenyl)-1H-pyrrol-3-yl]methanone

[1-(benzenesulfonyl)-2-methylindol-3-yl]-[4-(4,5-dimethoxy-2-nitrophenyl)-1H-pyrrol-3-yl]methanone (PubChem CID 25223014) has the molecular formula C28H23N3O7S and a molecular weight of 545.57 g/mol. Its IUPAC name is [1-(benzenesulfonyl)-2-methylindol-3-yl]-[4-(4,5-dimethoxy-2-nitrophenyl)-1H-pyrrol-3-yl]methanone.

Molecular Properties

Compound Name[1-(benzenesulfonyl)-2-methylindol-3-yl]-[4-(4,5-dimethoxy-2-nitrophenyl)-1H-pyrrol-3-yl]methanone
PubChem CID25223014
Molecular FormulaC28H23N3O7S
Molecular Weight545.57 g/mol
Exact Mass545.13
IUPAC Name[1-(benzenesulfonyl)-2-methylindol-3-yl]-[4-(4,5-dimethoxy-2-nitrophenyl)-1H-pyrrol-3-yl]methanone
SMILESCOc1cc(-c2c[nH]cc2C(=O)c2c(C)n(S(=O)(=O)c3ccccc3)c3ccccc23)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C28H23N3O7S/c1-17-27(19-11-7-8-12-23(19)30(17)39(35,36)18-9-5-4-6-10-18)28(32)22-16-29-15-21(22)20-13-25(37-2)26(38-3)14-24(20)31(33)34/h4-16,29H,1-3H3
InChIKeyDDMKITAJNDBYAJ-UHFFFAOYSA-N
XLogP5.34
TPSA133.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.57
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

1-(benzenesulfonyl)-2-[(E)-2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]indole-3-carbaldehyde
CID 11504146
1-(benzenesulfonyl)-3-iodo-2-methylindole
CID 11538519
ethyl 6-(4,5-dimethoxy-2-nitrophenyl)-2,3-dimethoxybenzoate
CID 21255393
ethyl 1-(benzenesulfonyl)-5-methoxy-2-methylindole-3-carboxylate
CID 10937613
ethyl 4-[1-(benzenesulfonyl)indol-3-yl]-1H-pyrrole-3-carboxylate
CID 25222910
12-(benzenesulfonyl)-7-methoxynaphtho[3,2-a]carbazole-5,13-dione
CID 10322339
2-methoxy-5-nitro-4-phenylphenol
CID 134907742
1,2-dimethoxy-4-nitronaphthalene
CID 12579212
9-(benzenesulfonyl)-2-(4-fluoro-2-nitrophenyl)-4-hydroxycarbazole-3-carbaldehyde
CID 139086605
[1-(benzenesulfonyl)-3-methylindol-2-yl]-phenylmethanone
CID 10452101
[1-(2-methoxyethyl)indazol-3-yl]-(2-nitrophenyl)methanone
CID 170857621
diethyl 2-[[2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-nitroindol-3-yl]methylidene]propanedioate
CID 135024182

Frequently Asked Questions

What is the IUPAC name of [1-(benzenesulfonyl)-2-methylindol-3-yl]-[4-(4,5-dimethoxy-2-nitrophenyl)-1H-pyrrol-3-yl]methanone?
The IUPAC name of [1-(benzenesulfonyl)-2-methylindol-3-yl]-[4-(4,5-dimethoxy-2-nitrophenyl)-1H-pyrrol-3-yl]methanone (CID 25223014) is [1-(benzenesulfonyl)-2-methylindol-3-yl]-[4-(4,5-dimethoxy-2-nitrophenyl)-1H-pyrrol-3-yl]methanone.
What is the SMILES notation for [1-(benzenesulfonyl)-2-methylindol-3-yl]-[4-(4,5-dimethoxy-2-nitrophenyl)-1H-pyrrol-3-yl]methanone?
The canonical SMILES for [1-(benzenesulfonyl)-2-methylindol-3-yl]-[4-(4,5-dimethoxy-2-nitrophenyl)-1H-pyrrol-3-yl]methanone is COc1cc(-c2c[nH]cc2C(=O)c2c(C)n(S(=O)(=O)c3ccccc3)c3ccccc23)c([N+](=O)[O-])cc1OC.
What is the InChIKey of [1-(benzenesulfonyl)-2-methylindol-3-yl]-[4-(4,5-dimethoxy-2-nitrophenyl)-1H-pyrrol-3-yl]methanone?
The InChIKey is DDMKITAJNDBYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O7S/c1-17-27(19-11-7-8-12-23(19)30(17)39(35,36)18-9-5-4-6-10-18)28(32)22-16-29-15-21(22)20-13-25(37-2)26(38-3)14-24(20)31(33)34/h4-16,29H,1-3H3.
What are the key properties of [1-(benzenesulfonyl)-2-methylindol-3-yl]-[4-(4,5-dimethoxy-2-nitrophenyl)-1H-pyrrol-3-yl]methanone?
[1-(benzenesulfonyl)-2-methylindol-3-yl]-[4-(4,5-dimethoxy-2-nitrophenyl)-1H-pyrrol-3-yl]methanone has a molecular weight of 545.57 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzenesulfonyl)-2-methylindol-3-yl]-[4-(4,5-dimethoxy-2-nitrophenyl)-1H-pyrrol-3-yl]methanone is sourced from PubChem (CID 25223014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).