3-(5-fluoro-1H-indol-3-yl)-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-1-carboxamide

C25H30FN5O2 — CID 10647243

IUPAC3-(5-fluoro-1H-indol-3-yl)-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCC(c3c[nH]c4ccc(F)cc34)C2)cc1N1CCN(C)CC1
InChIInChI=1S/C25H30FN5O2/c1-29-9-11-30(12-10-29)23-14-19(4-6-24(23)33-2)28-25(32)31-8-7-17(16-31)21-15-27-22-5-3-18(26)13-20(21)22/h3-6,13-15,17,27H,7-12,16H2,1-2H3,(H,28,32)
InChIKeyBMVCAMBJKNURKZ-UHFFFAOYSA-N
MW451.55 g/mol
LogP4.09
Rot. Bonds4

About 3-(5-fluoro-1H-indol-3-yl)-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-1-carboxamide

3-(5-fluoro-1H-indol-3-yl)-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-1-carboxamide (PubChem CID 10647243) has the molecular formula C25H30FN5O2 and a molecular weight of 451.55 g/mol. Its IUPAC name is 3-(5-fluoro-1H-indol-3-yl)-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-(5-fluoro-1H-indol-3-yl)-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-1-carboxamide
PubChem CID10647243
Molecular FormulaC25H30FN5O2
Molecular Weight451.55 g/mol
Exact Mass451.24
IUPAC Name3-(5-fluoro-1H-indol-3-yl)-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCC(c3c[nH]c4ccc(F)cc34)C2)cc1N1CCN(C)CC1
InChIInChI=1S/C25H30FN5O2/c1-29-9-11-30(12-10-29)23-14-19(4-6-24(23)33-2)28-25(32)31-8-7-17(16-31)21-15-27-22-5-3-18(26)13-20(21)22/h3-6,13-15,17,27H,7-12,16H2,1-2H3,(H,28,32)
InChIKeyBMVCAMBJKNURKZ-UHFFFAOYSA-N
XLogP4.09
TPSA63.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Lensiprazine
CID 9954003
3-{[4-(2-ethoxyphenyl)-1-piperazinyl]methyl}-1H-indole
CID 3504099
4-[4-(5-fluoro-1H-indol-3-yl)butyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]piperazine-1-carboxamide
CID 10530035
(S)-8-{4-[3-(5-Fluoro-1H-indol-3-yl)-propyl]-piperazin-1-yl}-2-methyl-4H-benzo[1,4]oxazin-3-one
CID 11704501
1-(2-{4-[1-(4-Fluoro-phenyl)-5-methoxy-1H-indol-3-yl]-piperidin-1-yl}-ethyl)-imidazolidin-2-one
CID 15006459
3-{[3-(2-hydroxy-3-{1H-pyrrolo[3,2-c]pyridin-2-yl}phenyl)phenyl]methyl}-1-(2-methoxyphenyl)urea
CID 23646864
4-(5-fluoro-1H-indol-3-yl)-N-(1'-methylspiro[2H-1-benzofuran-3,4'-piperidine]-5-yl)piperidine-1-carboxamide
CID 10552023
1,3-Bis-{2-[3-(2-amino-ethyl)-1H-indol-5-yloxy]-ethyl}-urea
CID 10837858
(S)-8-{4-[3-(7-Fluoro-1H-indol-3-yl)-propyl]-piperazin-1-yl}-2-methyl-4H-benzo[1,4]oxazin-3-one
CID 11539056
8-{4-[3-(1H-Indol-3-yl)-propyl]-piperazin-1-yl}-4H-benzo[1,4]oxazin-3-one
CID 11696788
N-(4-methoxyphenyl)-4-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 44342830
N-(4-methoxyphenyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2(9H)-carboxamide
CID 3763551

Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-1H-indol-3-yl)-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of 3-(5-fluoro-1H-indol-3-yl)-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-1-carboxamide (CID 10647243) is 3-(5-fluoro-1H-indol-3-yl)-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for 3-(5-fluoro-1H-indol-3-yl)-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for 3-(5-fluoro-1H-indol-3-yl)-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-1-carboxamide is COc1ccc(NC(=O)N2CCC(c3c[nH]c4ccc(F)cc34)C2)cc1N1CCN(C)CC1.
What is the InChIKey of 3-(5-fluoro-1H-indol-3-yl)-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-1-carboxamide?
The InChIKey is BMVCAMBJKNURKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5O2/c1-29-9-11-30(12-10-29)23-14-19(4-6-24(23)33-2)28-25(32)31-8-7-17(16-31)21-15-27-22-5-3-18(26)13-20(21)22/h3-6,13-15,17,27H,7-12,16H2,1-2H3,(H,28,32).
What are the key properties of 3-(5-fluoro-1H-indol-3-yl)-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-1-carboxamide?
3-(5-fluoro-1H-indol-3-yl)-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-1-carboxamide has a molecular weight of 451.55 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-1H-indol-3-yl)-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 10647243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).