(2Z)-1-pyridin-3-yl-2-(1,3,3-trimethyl-5-nitroindol-2-ylidene)ethanone

C18H17N3O3 — CID 6175041

IUPAC(2Z)-1-pyridin-3-yl-2-(1,3,3-trimethyl-5-nitroindol-2-ylidene)ethanone
SMILESCN1/C(=C\C(=O)c2cccnc2)C(C)(C)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C18H17N3O3/c1-18(2)14-9-13(21(23)24)6-7-15(14)20(3)17(18)10-16(22)12-5-4-8-19-11-12/h4-11H,1-3H3/b17-10-
InChIKeySIBAQRVQCJYNHP-YVLHZVERSA-N
MW323.35 g/mol
LogP3.48
Rot. Bonds3

About (2Z)-1-pyridin-3-yl-2-(1,3,3-trimethyl-5-nitroindol-2-ylidene)ethanone

(2Z)-1-pyridin-3-yl-2-(1,3,3-trimethyl-5-nitroindol-2-ylidene)ethanone (PubChem CID 6175041) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is (2Z)-1-pyridin-3-yl-2-(1,3,3-trimethyl-5-nitroindol-2-ylidene)ethanone.

Molecular Properties

Compound Name(2Z)-1-pyridin-3-yl-2-(1,3,3-trimethyl-5-nitroindol-2-ylidene)ethanone
PubChem CID6175041
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name(2Z)-1-pyridin-3-yl-2-(1,3,3-trimethyl-5-nitroindol-2-ylidene)ethanone
SMILESCN1/C(=C\C(=O)c2cccnc2)C(C)(C)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C18H17N3O3/c1-18(2)14-9-13(21(23)24)6-7-15(14)20(3)17(18)10-16(22)12-5-4-8-19-11-12/h4-11H,1-3H3/b17-10-
InChIKeySIBAQRVQCJYNHP-YVLHZVERSA-N
XLogP3.48
TPSA76.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

9,9,10-trimethyl-2-nitroacridine
CID 53253608
(2Z)-1-(3-bromophenyl)-2-(1,3,3-trimethylindol-2-ylidene)ethanone
CID 171981646
methyl 1,3,3-trimethyl-2-[2-(4-methylphenyl)-2-oxoethylidene]indole-5-carboxylate
CID 5105288
4-nitro-2-(pyridine-3-carbonylamino)phenolate
CID 6946227
1,3,3-trimethyl-2-oxo-N-(pyridin-3-ylmethyl)indole-5-carboxamide
CID 110764380
(2-iodo-5-nitrophenyl)-pyridin-3-ylmethanone
CID 134638297
3-[2-(4-fluorophenyl)-2-oxoethyl]-3-hydroxy-1-methyl-5-nitroindol-2-one
CID 2949052
(3Z)-1-[(3-nitro-2-pyridinyl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 167873569
N-(2,6-dimethyl-4-nitrophenyl)pyridine-3-carboxamide
CID 50880463
(2E)-1-(4-ethylphenyl)-2-(1,3,3-trimethylindol-2-ylidene)ethanone
CID 2339263
N-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]pyridine-3-carboxamide
CID 3478213
4-nitro-N-[[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]benzamide
CID 15945089

Frequently Asked Questions

What is the IUPAC name of (2Z)-1-pyridin-3-yl-2-(1,3,3-trimethyl-5-nitroindol-2-ylidene)ethanone?
The IUPAC name of (2Z)-1-pyridin-3-yl-2-(1,3,3-trimethyl-5-nitroindol-2-ylidene)ethanone (CID 6175041) is (2Z)-1-pyridin-3-yl-2-(1,3,3-trimethyl-5-nitroindol-2-ylidene)ethanone.
What is the SMILES notation for (2Z)-1-pyridin-3-yl-2-(1,3,3-trimethyl-5-nitroindol-2-ylidene)ethanone?
The canonical SMILES for (2Z)-1-pyridin-3-yl-2-(1,3,3-trimethyl-5-nitroindol-2-ylidene)ethanone is CN1/C(=C\C(=O)c2cccnc2)C(C)(C)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of (2Z)-1-pyridin-3-yl-2-(1,3,3-trimethyl-5-nitroindol-2-ylidene)ethanone?
The InChIKey is SIBAQRVQCJYNHP-YVLHZVERSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-18(2)14-9-13(21(23)24)6-7-15(14)20(3)17(18)10-16(22)12-5-4-8-19-11-12/h4-11H,1-3H3/b17-10-.
What are the key properties of (2Z)-1-pyridin-3-yl-2-(1,3,3-trimethyl-5-nitroindol-2-ylidene)ethanone?
(2Z)-1-pyridin-3-yl-2-(1,3,3-trimethyl-5-nitroindol-2-ylidene)ethanone has a molecular weight of 323.35 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-1-pyridin-3-yl-2-(1,3,3-trimethyl-5-nitroindol-2-ylidene)ethanone is sourced from PubChem (CID 6175041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).