(5-fluoro-1-methylindol-3-yl)-[4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]piperazin-1-yl]methanone

C29H37FN4O2 — CID 174480797

IUPAC(5-fluoro-1-methylindol-3-yl)-[4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]piperazin-1-yl]methanone
SMILESCC1CCCN(CCCOc2ccc(N3CCN(C(=O)c4cn(C)c5ccc(F)cc45)CC3)cc2)C1
InChIInChI=1S/C29H37FN4O2/c1-22-5-3-12-32(20-22)13-4-18-36-25-9-7-24(8-10-25)33-14-16-34(17-15-33)29(35)27-21-31(2)28-11-6-23(30)19-26(27)28/h6-11,19,21-22H,3-5,12-18,20H2,1-2H3
InChIKeyHCTCJSIPNHBZFC-UHFFFAOYSA-N
MW492.64 g/mol
LogP4.78
Rot. Bonds7

About (5-fluoro-1-methylindol-3-yl)-[4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]piperazin-1-yl]methanone

(5-fluoro-1-methylindol-3-yl)-[4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]piperazin-1-yl]methanone (PubChem CID 174480797) has the molecular formula C29H37FN4O2 and a molecular weight of 492.64 g/mol. Its IUPAC name is (5-fluoro-1-methylindol-3-yl)-[4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-fluoro-1-methylindol-3-yl)-[4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]piperazin-1-yl]methanone
PubChem CID174480797
Molecular FormulaC29H37FN4O2
Molecular Weight492.64 g/mol
Exact Mass492.29
IUPAC Name(5-fluoro-1-methylindol-3-yl)-[4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]piperazin-1-yl]methanone
SMILESCC1CCCN(CCCOc2ccc(N3CCN(C(=O)c4cn(C)c5ccc(F)cc45)CC3)cc2)C1
InChIInChI=1S/C29H37FN4O2/c1-22-5-3-12-32(20-22)13-4-18-36-25-9-7-24(8-10-25)33-14-16-34(17-15-33)29(35)27-21-31(2)28-11-6-23(30)19-26(27)28/h6-11,19,21-22H,3-5,12-18,20H2,1-2H3
InChIKeyHCTCJSIPNHBZFC-UHFFFAOYSA-N
XLogP4.78
TPSA40.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.64
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2,5-difluorophenyl)-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-1-yl]methanone
CID 59250125
[4-(4-fluorophenyl)piperazin-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 10342375
[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 172740266
(3R)-3-methyl-1-[3-(4-methylphenoxy)propyl]piperidine
CID 2181992
1-[4-[3-[(3R)-3-methylpiperidin-1-yl]propoxy]phenyl]ethanone
CID 7067763
1-[5-fluoro-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]indol-1-yl]ethanone
CID 113212411
4-(4-fluorophenyl)-N'-[3-(3-methylpiperidin-1-yl)propyl]piperazine-1-carboximidamide
CID 111056970
(5-bromo-1-methylindol-3-yl)-(3-methylpiperidin-1-yl)methanone
CID 172654563
1-[3-(4-fluorophenoxy)propyl]-3-methylpiperidin-4-ol
CID 114681363
[4-[4-[3-(azocan-1-yl)propoxy]phenyl]piperazin-1-yl]-(5-methyl-2-propan-2-ylphenyl)methanone;2,2,2-trifluoroacetic acid
CID 160698243
1-ethyl-5-[4-[3-[(3R)-3-methylpiperidin-1-yl]propoxy]phenyl]pyridin-2-one
CID 67282721
1-methyl-4-[4-[3-[(3R)-3-methylpiperidin-1-yl]propoxy]phenyl]pyridin-2-one
CID 67281880

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-1-methylindol-3-yl)-[4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]piperazin-1-yl]methanone?
The IUPAC name of (5-fluoro-1-methylindol-3-yl)-[4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]piperazin-1-yl]methanone (CID 174480797) is (5-fluoro-1-methylindol-3-yl)-[4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for (5-fluoro-1-methylindol-3-yl)-[4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]piperazin-1-yl]methanone?
The canonical SMILES for (5-fluoro-1-methylindol-3-yl)-[4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]piperazin-1-yl]methanone is CC1CCCN(CCCOc2ccc(N3CCN(C(=O)c4cn(C)c5ccc(F)cc45)CC3)cc2)C1.
What is the InChIKey of (5-fluoro-1-methylindol-3-yl)-[4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]piperazin-1-yl]methanone?
The InChIKey is HCTCJSIPNHBZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN4O2/c1-22-5-3-12-32(20-22)13-4-18-36-25-9-7-24(8-10-25)33-14-16-34(17-15-33)29(35)27-21-31(2)28-11-6-23(30)19-26(27)28/h6-11,19,21-22H,3-5,12-18,20H2,1-2H3.
What are the key properties of (5-fluoro-1-methylindol-3-yl)-[4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]piperazin-1-yl]methanone?
(5-fluoro-1-methylindol-3-yl)-[4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]piperazin-1-yl]methanone has a molecular weight of 492.64 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-1-methylindol-3-yl)-[4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 174480797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).