(E)-3-(1H-indol-5-yl)-1-[2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]prop-2-en-1-one

C25H24N4O2 — CID 155945779

IUPAC(E)-3-(1H-indol-5-yl)-1-[2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESCOc1cccc(-c2cnc(C3CCCN3C(=O)/C=C/c3ccc4[nH]ccc4c3)[nH]2)c1
InChIInChI=1S/C25H24N4O2/c1-31-20-5-2-4-18(15-20)22-16-27-25(28-22)23-6-3-13-29(23)24(30)10-8-17-7-9-21-19(14-17)11-12-26-21/h2,4-5,7-12,14-16,23,26H,3,6,13H2,1H3,(H,27,28)/b10-8+
InChIKeyUYKXMGAKGZNNQD-CSKARUKUSA-N
MW412.49 g/mol
LogP4.94
Rot. Bonds5

About (E)-3-(1H-indol-5-yl)-1-[2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]prop-2-en-1-one

(E)-3-(1H-indol-5-yl)-1-[2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 155945779) has the molecular formula C25H24N4O2 and a molecular weight of 412.49 g/mol. Its IUPAC name is (E)-3-(1H-indol-5-yl)-1-[2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1H-indol-5-yl)-1-[2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID155945779
Molecular FormulaC25H24N4O2
Molecular Weight412.49 g/mol
Exact Mass412.19
IUPAC Name(E)-3-(1H-indol-5-yl)-1-[2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESCOc1cccc(-c2cnc(C3CCCN3C(=O)/C=C/c3ccc4[nH]ccc4c3)[nH]2)c1
InChIInChI=1S/C25H24N4O2/c1-31-20-5-2-4-18(15-20)22-16-27-25(28-22)23-6-3-13-29(23)24(30)10-8-17-7-9-21-19(14-17)11-12-26-21/h2,4-5,7-12,14-16,23,26H,3,6,13H2,1H3,(H,27,28)/b10-8+
InChIKeyUYKXMGAKGZNNQD-CSKARUKUSA-N
XLogP4.94
TPSA74.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 97009815
2-[(4R)-3,4-dihydro-2H-chromen-4-yl]-1-[(2R)-2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone
CID 97000779
[(2S)-2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 118355182
(2S)-2-[5-[3-[3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 68608639
[(2S)-2-[5-[4-[3-[2-[(2S)-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 58079252
methyl N-[(2S)-1-[(2S)-2-[5-[3-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]sulfonyloxyphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 142736585
(E)-1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one
CID 25405762
(E)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 46637134
2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 129096469
2-methoxy-1-[2-[5-(3-methylphenyl)-1H-imidazol-2-yl]piperidin-1-yl]propan-1-one
CID 146152365
3-amino-1-[2-[5-(3-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one
CID 119890340
(2R)-1-[3-(3-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 78922252

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1H-indol-5-yl)-1-[2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(1H-indol-5-yl)-1-[2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 155945779) is (E)-3-(1H-indol-5-yl)-1-[2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1H-indol-5-yl)-1-[2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(1H-indol-5-yl)-1-[2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]prop-2-en-1-one is COc1cccc(-c2cnc(C3CCCN3C(=O)/C=C/c3ccc4[nH]ccc4c3)[nH]2)c1.
What is the InChIKey of (E)-3-(1H-indol-5-yl)-1-[2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is UYKXMGAKGZNNQD-CSKARUKUSA-N. The full InChI is InChI=1S/C25H24N4O2/c1-31-20-5-2-4-18(15-20)22-16-27-25(28-22)23-6-3-13-29(23)24(30)10-8-17-7-9-21-19(14-17)11-12-26-21/h2,4-5,7-12,14-16,23,26H,3,6,13H2,1H3,(H,27,28)/b10-8+.
What are the key properties of (E)-3-(1H-indol-5-yl)-1-[2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]prop-2-en-1-one?
(E)-3-(1H-indol-5-yl)-1-[2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 412.49 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1H-indol-5-yl)-1-[2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155945779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).