(2E)-3-(1H-indol-3-yl)-2-[(2-nitrophenyl)methylidene]cyclopentan-1-one

C20H16N2O3 — CID 71504515

IUPAC(2E)-3-(1H-indol-3-yl)-2-[(2-nitrophenyl)methylidene]cyclopentan-1-one
SMILESO=C1CCC(c2c[nH]c3ccccc23)/C1=C\c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H16N2O3/c23-20-10-9-14(17-12-21-18-7-3-2-6-15(17)18)16(20)11-13-5-1-4-8-19(13)22(24)25/h1-8,11-12,14,21H,9-10H2/b16-11+
InChIKeyBEVBNJRTYQAPCO-LFIBNONCSA-N
MW332.36 g/mol
LogP4.61
Rot. Bonds3

About (2E)-3-(1H-indol-3-yl)-2-[(2-nitrophenyl)methylidene]cyclopentan-1-one

(2E)-3-(1H-indol-3-yl)-2-[(2-nitrophenyl)methylidene]cyclopentan-1-one (PubChem CID 71504515) has the molecular formula C20H16N2O3 and a molecular weight of 332.36 g/mol. Its IUPAC name is (2E)-3-(1H-indol-3-yl)-2-[(2-nitrophenyl)methylidene]cyclopentan-1-one.

Molecular Properties

Compound Name(2E)-3-(1H-indol-3-yl)-2-[(2-nitrophenyl)methylidene]cyclopentan-1-one
PubChem CID71504515
Molecular FormulaC20H16N2O3
Molecular Weight332.36 g/mol
Exact Mass332.12
IUPAC Name(2E)-3-(1H-indol-3-yl)-2-[(2-nitrophenyl)methylidene]cyclopentan-1-one
SMILESO=C1CCC(c2c[nH]c3ccccc23)/C1=C\c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H16N2O3/c23-20-10-9-14(17-12-21-18-7-3-2-6-15(17)18)16(20)11-13-5-1-4-8-19(13)22(24)25/h1-8,11-12,14,21H,9-10H2/b16-11+
InChIKeyBEVBNJRTYQAPCO-LFIBNONCSA-N
XLogP4.61
TPSA76.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(2E)-2-[(5-bromo-2-nitrophenyl)methylidene]-3-(2-phenyl-1H-indol-3-yl)cyclohexan-1-one
CID 71504514
1-[4-(1H-indol-3-yl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone
CID 84558827
2,6-bis[(2-nitrophenyl)methylidene]cyclohexan-1-one
CID 577023
(2E)-2-[(2-nitrophenyl)methylidene]cycloheptan-1-one
CID 177442895
1-[4-(1H-indol-3-yl)piperidin-1-yl]-3-(2-nitrophenoxy)propan-2-ol;hydrochloride
CID 70491898
(3Z,5E)-3,5-bis[(2-nitrophenyl)methylidene]piperidin-4-one
CID 89154568
3-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]-1H-indole
CID 134045206
4-(1H-indol-3-yl)azetidin-2-one
CID 55255346
(3Z,6Z)-3,6-bis[(2-nitrophenyl)methylidene]piperazine-2,5-dione
CID 6533590
(2E)-2,5-bis(1H-indol-3-ylmethylidene)cyclopentan-1-one
CID 716705
(5S)-5-(1H-indol-3-yl)-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indol-1-one
CID 102149206
(6R,15S)-6,15-bis(1H-indol-3-yl)-6,7,8,9,10,11,12,13,14,15-decahydro-5H-cyclododeca[b]indole
CID 155805566

Frequently Asked Questions

What is the IUPAC name of (2E)-3-(1H-indol-3-yl)-2-[(2-nitrophenyl)methylidene]cyclopentan-1-one?
The IUPAC name of (2E)-3-(1H-indol-3-yl)-2-[(2-nitrophenyl)methylidene]cyclopentan-1-one (CID 71504515) is (2E)-3-(1H-indol-3-yl)-2-[(2-nitrophenyl)methylidene]cyclopentan-1-one.
What is the SMILES notation for (2E)-3-(1H-indol-3-yl)-2-[(2-nitrophenyl)methylidene]cyclopentan-1-one?
The canonical SMILES for (2E)-3-(1H-indol-3-yl)-2-[(2-nitrophenyl)methylidene]cyclopentan-1-one is O=C1CCC(c2c[nH]c3ccccc23)/C1=C\c1ccccc1[N+](=O)[O-].
What is the InChIKey of (2E)-3-(1H-indol-3-yl)-2-[(2-nitrophenyl)methylidene]cyclopentan-1-one?
The InChIKey is BEVBNJRTYQAPCO-LFIBNONCSA-N. The full InChI is InChI=1S/C20H16N2O3/c23-20-10-9-14(17-12-21-18-7-3-2-6-15(17)18)16(20)11-13-5-1-4-8-19(13)22(24)25/h1-8,11-12,14,21H,9-10H2/b16-11+.
What are the key properties of (2E)-3-(1H-indol-3-yl)-2-[(2-nitrophenyl)methylidene]cyclopentan-1-one?
(2E)-3-(1H-indol-3-yl)-2-[(2-nitrophenyl)methylidene]cyclopentan-1-one has a molecular weight of 332.36 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-(1H-indol-3-yl)-2-[(2-nitrophenyl)methylidene]cyclopentan-1-one is sourced from PubChem (CID 71504515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).