(2E)-2-[(2S)-2-(1H-indol-3-yl)-3-nitropropylidene]-1,3,3-trimethylindole

C22H23N3O2 — CID 2380791

IUPAC(2E)-2-[(2S)-2-(1H-indol-3-yl)-3-nitropropylidene]-1,3,3-trimethylindole
SMILESCN1/C(=C/[C@H](C[N+](=O)[O-])c2c[nH]c3ccccc23)C(C)(C)c2ccccc21
InChIInChI=1S/C22H23N3O2/c1-22(2)18-9-5-7-11-20(18)24(3)21(22)12-15(14-25(26)27)17-13-23-19-10-6-4-8-16(17)19/h4-13,15,23H,14H2,1-3H3/b21-12+/t15-/m1/s1
InChIKeyKVBFEQLMPLBWDO-VRCTWVPOSA-N
MW361.45 g/mol
LogP4.84
Rot. Bonds4

About (2E)-2-[(2S)-2-(1H-indol-3-yl)-3-nitropropylidene]-1,3,3-trimethylindole

(2E)-2-[(2S)-2-(1H-indol-3-yl)-3-nitropropylidene]-1,3,3-trimethylindole (PubChem CID 2380791) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is (2E)-2-[(2S)-2-(1H-indol-3-yl)-3-nitropropylidene]-1,3,3-trimethylindole.

Molecular Properties

Compound Name(2E)-2-[(2S)-2-(1H-indol-3-yl)-3-nitropropylidene]-1,3,3-trimethylindole
PubChem CID2380791
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name(2E)-2-[(2S)-2-(1H-indol-3-yl)-3-nitropropylidene]-1,3,3-trimethylindole
SMILESCN1/C(=C/[C@H](C[N+](=O)[O-])c2c[nH]c3ccccc23)C(C)(C)c2ccccc21
InChIInChI=1S/C22H23N3O2/c1-22(2)18-9-5-7-11-20(18)24(3)21(22)12-15(14-25(26)27)17-13-23-19-10-6-4-8-16(17)19/h4-13,15,23H,14H2,1-3H3/b21-12+/t15-/m1/s1
InChIKeyKVBFEQLMPLBWDO-VRCTWVPOSA-N
XLogP4.84
TPSA62.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 1H-indole-3-carboxylate
CID 7492880
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(1H-indol-3-yl)acetate
CID 98416141
3-[(2S)-3-methyl-1-nitrobutan-2-yl]-1H-indole
CID 102028785
3-[(2R)-1-nitrohexan-2-yl]-1H-indole
CID 134964800
3-(2-nitro-1-phenylethyl)-1H-indole
CID 2740778
(2Z)-1,3,3-trimethyl-2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]indole
CID 18806794
1-ethyl-3-[1-(1H-indol-3-yl)-2-nitroethyl]indole
CID 15496000
(3E)-1-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 137270117
(3Z)-1-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 135600628
ethyl 2-(1,3,3-trimethylindol-2-ylidene)acetate
CID 3275142
5-[2-(1H-indol-3-yl)but-3-enyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 138966562
3-[2-nitro-1-(3,4,5-trimethoxyphenyl)ethyl]-1H-indole
CID 24764118

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2S)-2-(1H-indol-3-yl)-3-nitropropylidene]-1,3,3-trimethylindole?
The IUPAC name of (2E)-2-[(2S)-2-(1H-indol-3-yl)-3-nitropropylidene]-1,3,3-trimethylindole (CID 2380791) is (2E)-2-[(2S)-2-(1H-indol-3-yl)-3-nitropropylidene]-1,3,3-trimethylindole.
What is the SMILES notation for (2E)-2-[(2S)-2-(1H-indol-3-yl)-3-nitropropylidene]-1,3,3-trimethylindole?
The canonical SMILES for (2E)-2-[(2S)-2-(1H-indol-3-yl)-3-nitropropylidene]-1,3,3-trimethylindole is CN1/C(=C/[C@H](C[N+](=O)[O-])c2c[nH]c3ccccc23)C(C)(C)c2ccccc21.
What is the InChIKey of (2E)-2-[(2S)-2-(1H-indol-3-yl)-3-nitropropylidene]-1,3,3-trimethylindole?
The InChIKey is KVBFEQLMPLBWDO-VRCTWVPOSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-22(2)18-9-5-7-11-20(18)24(3)21(22)12-15(14-25(26)27)17-13-23-19-10-6-4-8-16(17)19/h4-13,15,23H,14H2,1-3H3/b21-12+/t15-/m1/s1.
What are the key properties of (2E)-2-[(2S)-2-(1H-indol-3-yl)-3-nitropropylidene]-1,3,3-trimethylindole?
(2E)-2-[(2S)-2-(1H-indol-3-yl)-3-nitropropylidene]-1,3,3-trimethylindole has a molecular weight of 361.45 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2S)-2-(1H-indol-3-yl)-3-nitropropylidene]-1,3,3-trimethylindole is sourced from PubChem (CID 2380791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).