ethyl 5-fluoro-3-[2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propanoylamino]-1H-indole-2-carboxylate

C27H31FN4O3 — CID 3767613

IUPACethyl 5-fluoro-3-[2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propanoylamino]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)C(C)N1CCN(CC=Cc2ccccc2)CC1
InChIInChI=1S/C27H31FN4O3/c1-3-35-27(34)25-24(22-18-21(28)11-12-23(22)29-25)30-26(33)19(2)32-16-14-31(15-17-32)13-7-10-20-8-5-4-6-9-20/h4-12,18-19,29H,3,13-17H2,1-2H3,(H,30,33)
InChIKeyQDOYMWNGWUFNKH-UHFFFAOYSA-N
MW478.57 g/mol
LogP4.14
Rot. Bonds8

About ethyl 5-fluoro-3-[2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propanoylamino]-1H-indole-2-carboxylate

ethyl 5-fluoro-3-[2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propanoylamino]-1H-indole-2-carboxylate (PubChem CID 3767613) has the molecular formula C27H31FN4O3 and a molecular weight of 478.57 g/mol. Its IUPAC name is ethyl 5-fluoro-3-[2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propanoylamino]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-fluoro-3-[2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propanoylamino]-1H-indole-2-carboxylate
PubChem CID3767613
Molecular FormulaC27H31FN4O3
Molecular Weight478.57 g/mol
Exact Mass478.24
IUPAC Nameethyl 5-fluoro-3-[2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propanoylamino]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)C(C)N1CCN(CC=Cc2ccccc2)CC1
InChIInChI=1S/C27H31FN4O3/c1-3-35-27(34)25-24(22-18-21(28)11-12-23(22)29-25)30-26(33)19(2)32-16-14-31(15-17-32)13-7-10-20-8-5-4-6-9-20/h4-12,18-19,29H,3,13-17H2,1-2H3,(H,30,33)
InChIKeyQDOYMWNGWUFNKH-UHFFFAOYSA-N
XLogP4.14
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 5-fluoro-3-[2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propanoylamino]-1H-indole-2-carboxylate with MolForge

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Related Compounds

ethyl 3-[2-(2,6-dimethylmorpholin-4-yl)propanoylamino]-5-fluoro-1H-indole-2-carboxylate
CID 4301589
N-(2-fluorophenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propanamide
CID 51168075
(2R)-N-(2-methyl-6-propan-2-ylphenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propanamide
CID 8621429
methyl 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]propanoylamino]-5-methyl-1H-indole-2-carboxylate
CID 5173490
ethyl 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoylamino]-5-methoxy-1H-indole-2-carboxylate
CID 3839135
(2R)-N-(methylcarbamoyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propanamide
CID 2447593
(2R)-N-(4-acetylphenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propanamide
CID 7831719
ethyl 3-(ethylcarbamothioylamino)-5-fluoro-1H-indole-2-carboxylate
CID 947424
(2R)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propanamide
CID 9459732
1-(1H-indol-3-yl)-2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propan-1-one
CID 3539661
(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propanamide
CID 9459764
N-(5-fluoro-2-methylphenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetamide
CID 18084912

Frequently Asked Questions

What is the IUPAC name of ethyl 5-fluoro-3-[2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propanoylamino]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-fluoro-3-[2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propanoylamino]-1H-indole-2-carboxylate (CID 3767613) is ethyl 5-fluoro-3-[2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propanoylamino]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-fluoro-3-[2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propanoylamino]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-fluoro-3-[2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propanoylamino]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)C(C)N1CCN(CC=Cc2ccccc2)CC1.
What is the InChIKey of ethyl 5-fluoro-3-[2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propanoylamino]-1H-indole-2-carboxylate?
The InChIKey is QDOYMWNGWUFNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O3/c1-3-35-27(34)25-24(22-18-21(28)11-12-23(22)29-25)30-26(33)19(2)32-16-14-31(15-17-32)13-7-10-20-8-5-4-6-9-20/h4-12,18-19,29H,3,13-17H2,1-2H3,(H,30,33).
What are the key properties of ethyl 5-fluoro-3-[2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propanoylamino]-1H-indole-2-carboxylate?
ethyl 5-fluoro-3-[2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propanoylamino]-1H-indole-2-carboxylate has a molecular weight of 478.57 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-fluoro-3-[2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propanoylamino]-1H-indole-2-carboxylate is sourced from PubChem (CID 3767613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).