2-[[4-methyl-1-(2-methylpropyl)-5-phenylpyrrolo[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

C30H25N3O2 — CID 168736222

IUPAC2-[[4-methyl-1-(2-methylpropyl)-5-phenylpyrrolo[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESCC(C)Cn1c(C=C2C(=O)c3cc4ccccc4cc3C2=O)nc2c1cc(-c1ccccc1)n2C
InChIInChI=1S/C30H25N3O2/c1-18(2)17-33-26-16-25(19-9-5-4-6-10-19)32(3)30(26)31-27(33)15-24-28(34)22-13-20-11-7-8-12-21(20)14-23(22)29(24)35/h4-16,18H,17H2,1-3H3
InChIKeyOGPGWPVLRRFEAF-UHFFFAOYSA-N
MW459.55 g/mol
LogP6.31
Rot. Bonds4

About 2-[[4-methyl-1-(2-methylpropyl)-5-phenylpyrrolo[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

2-[[4-methyl-1-(2-methylpropyl)-5-phenylpyrrolo[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 168736222) has the molecular formula C30H25N3O2 and a molecular weight of 459.55 g/mol. Its IUPAC name is 2-[[4-methyl-1-(2-methylpropyl)-5-phenylpyrrolo[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

Compound Name2-[[4-methyl-1-(2-methylpropyl)-5-phenylpyrrolo[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
PubChem CID168736222
Molecular FormulaC30H25N3O2
Molecular Weight459.55 g/mol
Exact Mass459.19
IUPAC Name2-[[4-methyl-1-(2-methylpropyl)-5-phenylpyrrolo[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESCC(C)Cn1c(C=C2C(=O)c3cc4ccccc4cc3C2=O)nc2c1cc(-c1ccccc1)n2C
InChIInChI=1S/C30H25N3O2/c1-18(2)17-33-26-16-25(19-9-5-4-6-10-19)32(3)30(26)31-27(33)15-24-28(34)22-13-20-11-7-8-12-21(20)14-23(22)29(24)35/h4-16,18H,17H2,1-3H3
InChIKeyOGPGWPVLRRFEAF-UHFFFAOYSA-N
XLogP6.31
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.55
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(4-fluorophenyl)-4-methyl-1-phenylpyrrolo[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 168736354
2-[[6-methyl-3-(naphthalen-2-ylmethyl)-5-phenylimidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 168736185
2-[[6-methyl-5-phenyl-3-(4-phenylphenyl)imidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 168736223
2-[[5-(4-fluorophenyl)-6-methyl-3-phenylimidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 168736237
2-[(4-methyl-5-propan-2-ylimidazo[4,5-d][1,3]thiazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 168735431
(2Z)-2-isocyano-2-[(2Z)-2-[[5-(4-isocyanophenyl)-4-methyl-1-phenylpyrrolo[2,3-d]imidazol-2-yl]methylidene]-3-oxoinden-1-ylidene]acetonitrile
CID 168736221
2-[[4-methyl-5-[(E)-2-phenylethenyl]imidazo[4,5-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 168735962
2-[[4-methyl-5-(4-phenylphenyl)imidazo[4,5-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 168735631
2-[[5-(furan-2-yl)-6-methyl-3-phenylimidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 168735585
(5Z)-1-ethyl-4-methyl-5-[(4-methyl-1,5-diphenylpyrrolo[2,3-d]imidazol-2-yl)methylidene]-2,6-dioxopyridine-3-carbonitrile
CID 168735615
2-[[5-phenyl-1-(4-phenylphenyl)furo[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 168735658
2-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 168735825

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-1-(2-methylpropyl)-5-phenylpyrrolo[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The IUPAC name of 2-[[4-methyl-1-(2-methylpropyl)-5-phenylpyrrolo[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 168736222) is 2-[[4-methyl-1-(2-methylpropyl)-5-phenylpyrrolo[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.
What is the SMILES notation for 2-[[4-methyl-1-(2-methylpropyl)-5-phenylpyrrolo[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The canonical SMILES for 2-[[4-methyl-1-(2-methylpropyl)-5-phenylpyrrolo[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is CC(C)Cn1c(C=C2C(=O)c3cc4ccccc4cc3C2=O)nc2c1cc(-c1ccccc1)n2C.
What is the InChIKey of 2-[[4-methyl-1-(2-methylpropyl)-5-phenylpyrrolo[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The InChIKey is OGPGWPVLRRFEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O2/c1-18(2)17-33-26-16-25(19-9-5-4-6-10-19)32(3)30(26)31-27(33)15-24-28(34)22-13-20-11-7-8-12-21(20)14-23(22)29(24)35/h4-16,18H,17H2,1-3H3.
What are the key properties of 2-[[4-methyl-1-(2-methylpropyl)-5-phenylpyrrolo[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
2-[[4-methyl-1-(2-methylpropyl)-5-phenylpyrrolo[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 459.55 g/mol, XLogP of 6.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-1-(2-methylpropyl)-5-phenylpyrrolo[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 168736222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).