(2R,3S)-6-nitro-2-phenyl-5-[(E)-2-phenylethenyl]-2,3-dihydro-1H-indol-3-ol

C22H18N2O3 — CID 7053398

IUPAC(2R,3S)-6-nitro-2-phenyl-5-[(E)-2-phenylethenyl]-2,3-dihydro-1H-indol-3-ol
SMILESO=[N+]([O-])c1cc2c(cc1/C=C/c1ccccc1)[C@H](O)[C@@H](c1ccccc1)N2
InChIInChI=1S/C22H18N2O3/c25-22-18-13-17(12-11-15-7-3-1-4-8-15)20(24(26)27)14-19(18)23-21(22)16-9-5-2-6-10-16/h1-14,21-23,25H/b12-11+/t21-,22+/m1/s1
InChIKeyITOQIWZOAQFVLF-LVIAPQIJSA-N
MW358.40 g/mol
LogP4.97
Rot. Bonds4

About (2R,3S)-6-nitro-2-phenyl-5-[(E)-2-phenylethenyl]-2,3-dihydro-1H-indol-3-ol

(2R,3S)-6-nitro-2-phenyl-5-[(E)-2-phenylethenyl]-2,3-dihydro-1H-indol-3-ol (PubChem CID 7053398) has the molecular formula C22H18N2O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is (2R,3S)-6-nitro-2-phenyl-5-[(E)-2-phenylethenyl]-2,3-dihydro-1H-indol-3-ol.

Molecular Properties

Compound Name(2R,3S)-6-nitro-2-phenyl-5-[(E)-2-phenylethenyl]-2,3-dihydro-1H-indol-3-ol
PubChem CID7053398
Molecular FormulaC22H18N2O3
Molecular Weight358.40 g/mol
Exact Mass358.13
IUPAC Name(2R,3S)-6-nitro-2-phenyl-5-[(E)-2-phenylethenyl]-2,3-dihydro-1H-indol-3-ol
SMILESO=[N+]([O-])c1cc2c(cc1/C=C/c1ccccc1)[C@H](O)[C@@H](c1ccccc1)N2
InChIInChI=1S/C22H18N2O3/c25-22-18-13-17(12-11-15-7-3-1-4-8-15)20(24(26)27)14-19(18)23-21(22)16-9-5-2-6-10-16/h1-14,21-23,25H/b12-11+/t21-,22+/m1/s1
InChIKeyITOQIWZOAQFVLF-LVIAPQIJSA-N
XLogP4.97
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-N,3-dihydroxy-2-phenyl-5-(2-phenylethenyl)-2,3-dihydro-1H-indol-6-amine oxide
CID 163163352
1,5-dinitro-4-[(Z)-2-(2-nitrophenyl)ethenyl]-2-[(E)-2-(2-nitrophenyl)ethenyl]benzene
CID 95239992
2-nitro-6-(2-phenylethenyl)phenol
CID 57159436
1,2-dimethoxy-4-nitro-5-[(E)-2-phenylethenyl]benzene
CID 101203170
1-[(E)-2-bromo-2-phenylethenyl]-2,4-dinitro-5-[(E)-2-phenylethenyl]benzene
CID 51521282
1-nitro-2,3-bis(2-phenylethenyl)benzene
CID 155903015
2-nitro-1-[(E)-2-phenylethenyl]-4-(trifluoromethyl)benzene
CID 171364975
1,2-dinitrobenzene;3-(2-phenylethenyl)benzene-1,2-disulfonic acid
CID 174306447
1-[(1R,2S)-1,2-dibromo-2-phenylethyl]-2,4-dinitro-5-[(Z)-2-phenylethenyl]benzene
CID 7324894
1-[(1S,2S)-1,2-dichloro-2-phenylethyl]-2,4-dinitro-5-[(E)-2-phenylethenyl]benzene
CID 7158817
2-methyl-1-nitro-4-[(E)-2-phenylethenyl]benzene
CID 101353139
4-[(E)-2-(2-nitrophenyl)ethenyl]benzonitrile
CID 155931404

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-6-nitro-2-phenyl-5-[(E)-2-phenylethenyl]-2,3-dihydro-1H-indol-3-ol?
The IUPAC name of (2R,3S)-6-nitro-2-phenyl-5-[(E)-2-phenylethenyl]-2,3-dihydro-1H-indol-3-ol (CID 7053398) is (2R,3S)-6-nitro-2-phenyl-5-[(E)-2-phenylethenyl]-2,3-dihydro-1H-indol-3-ol.
What is the SMILES notation for (2R,3S)-6-nitro-2-phenyl-5-[(E)-2-phenylethenyl]-2,3-dihydro-1H-indol-3-ol?
The canonical SMILES for (2R,3S)-6-nitro-2-phenyl-5-[(E)-2-phenylethenyl]-2,3-dihydro-1H-indol-3-ol is O=[N+]([O-])c1cc2c(cc1/C=C/c1ccccc1)[C@H](O)[C@@H](c1ccccc1)N2.
What is the InChIKey of (2R,3S)-6-nitro-2-phenyl-5-[(E)-2-phenylethenyl]-2,3-dihydro-1H-indol-3-ol?
The InChIKey is ITOQIWZOAQFVLF-LVIAPQIJSA-N. The full InChI is InChI=1S/C22H18N2O3/c25-22-18-13-17(12-11-15-7-3-1-4-8-15)20(24(26)27)14-19(18)23-21(22)16-9-5-2-6-10-16/h1-14,21-23,25H/b12-11+/t21-,22+/m1/s1.
What are the key properties of (2R,3S)-6-nitro-2-phenyl-5-[(E)-2-phenylethenyl]-2,3-dihydro-1H-indol-3-ol?
(2R,3S)-6-nitro-2-phenyl-5-[(E)-2-phenylethenyl]-2,3-dihydro-1H-indol-3-ol has a molecular weight of 358.40 g/mol, XLogP of 4.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-6-nitro-2-phenyl-5-[(E)-2-phenylethenyl]-2,3-dihydro-1H-indol-3-ol is sourced from PubChem (CID 7053398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).