acetic acid;4-fluoro-N-[[4-(1H-indol-5-yl)thiophen-2-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide

C28H30FN3O3S — CID 11627579

IUPACacetic acid;4-fluoro-N-[[4-(1H-indol-5-yl)thiophen-2-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESCC(=O)O.O=C(c1ccc(F)cc1)N(CCN1CCCC1)Cc1cc(-c2ccc3[nH]ccc3c2)cs1
InChIInChI=1S/C26H26FN3OS.C2H4O2/c27-23-6-3-19(4-7-23)26(31)30(14-13-29-11-1-2-12-29)17-24-16-22(18-32-24)20-5-8-25-21(15-20)9-10-28-25;1-2(3)4/h3-10,15-16,18,28H,1-2,11-14,17H2;1H3,(H,3,4)
InChIKeyAMQQXFJTGQJTCT-UHFFFAOYSA-N
MW507.63 g/mol
LogP5.86
Rot. Bonds7

About acetic acid;4-fluoro-N-[[4-(1H-indol-5-yl)thiophen-2-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide

acetic acid;4-fluoro-N-[[4-(1H-indol-5-yl)thiophen-2-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide (PubChem CID 11627579) has the molecular formula C28H30FN3O3S and a molecular weight of 507.63 g/mol. Its IUPAC name is acetic acid;4-fluoro-N-[[4-(1H-indol-5-yl)thiophen-2-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide.

Molecular Properties

Compound Nameacetic acid;4-fluoro-N-[[4-(1H-indol-5-yl)thiophen-2-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
PubChem CID11627579
Molecular FormulaC28H30FN3O3S
Molecular Weight507.63 g/mol
Exact Mass507.20
IUPAC Nameacetic acid;4-fluoro-N-[[4-(1H-indol-5-yl)thiophen-2-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESCC(=O)O.O=C(c1ccc(F)cc1)N(CCN1CCCC1)Cc1cc(-c2ccc3[nH]ccc3c2)cs1
InChIInChI=1S/C26H26FN3OS.C2H4O2/c27-23-6-3-19(4-7-23)26(31)30(14-13-29-11-1-2-12-29)17-24-16-22(18-32-24)20-5-8-25-21(15-20)9-10-28-25;1-2(3)4/h3-10,15-16,18,28H,1-2,11-14,17H2;1H3,(H,3,4)
InChIKeyAMQQXFJTGQJTCT-UHFFFAOYSA-N
XLogP5.86
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.63
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 4283328
4-tert-butyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 4081615
pyridin-2-yl N-[[4-(1H-indol-5-yl)furan-2-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)carbamate
CID 68748101
N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-hexyl-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 4670443
N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3,5-dinitrobenzamide
CID 4049565
1-[4-(1H-indol-5-yl)phenyl]ethanone
CID 82039796
(4-ethylpiperazin-1-yl)-(1H-indol-5-yl)methanone;fluorobenzene
CID 174396061
N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)cyclopropanecarboxamide
CID 4256501
4-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-piperidin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146057582
2-[(2-ethyl-1,3-thiazol-5-yl)methyl-(1H-indole-5-carbonyl)amino]acetic acid
CID 75499808
N-ethyl-N-[[(3S)-1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-1H-indole-5-carboxamide
CID 42157128
4-fluoro-N-(2-morpholin-4-ylethyl)-N-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide
CID 46027755

Frequently Asked Questions

What is the IUPAC name of acetic acid;4-fluoro-N-[[4-(1H-indol-5-yl)thiophen-2-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The IUPAC name of acetic acid;4-fluoro-N-[[4-(1H-indol-5-yl)thiophen-2-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide (CID 11627579) is acetic acid;4-fluoro-N-[[4-(1H-indol-5-yl)thiophen-2-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide.
What is the SMILES notation for acetic acid;4-fluoro-N-[[4-(1H-indol-5-yl)thiophen-2-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The canonical SMILES for acetic acid;4-fluoro-N-[[4-(1H-indol-5-yl)thiophen-2-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide is CC(=O)O.O=C(c1ccc(F)cc1)N(CCN1CCCC1)Cc1cc(-c2ccc3[nH]ccc3c2)cs1.
What is the InChIKey of acetic acid;4-fluoro-N-[[4-(1H-indol-5-yl)thiophen-2-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The InChIKey is AMQQXFJTGQJTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3OS.C2H4O2/c27-23-6-3-19(4-7-23)26(31)30(14-13-29-11-1-2-12-29)17-24-16-22(18-32-24)20-5-8-25-21(15-20)9-10-28-25;1-2(3)4/h3-10,15-16,18,28H,1-2,11-14,17H2;1H3,(H,3,4).
What are the key properties of acetic acid;4-fluoro-N-[[4-(1H-indol-5-yl)thiophen-2-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide?
acetic acid;4-fluoro-N-[[4-(1H-indol-5-yl)thiophen-2-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide has a molecular weight of 507.63 g/mol, XLogP of 5.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;4-fluoro-N-[[4-(1H-indol-5-yl)thiophen-2-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide is sourced from PubChem (CID 11627579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).