propan-2-yl 7-[1-[2-[6-fluoro-3-[(1-methylpyrrolidin-2-yl)methyl]indol-1-yl]ethyl]indol-3-yl]-6-methylheptanoate

C35H46FN3O2 — CID 143285955

IUPACpropan-2-yl 7-[1-[2-[6-fluoro-3-[(1-methylpyrrolidin-2-yl)methyl]indol-1-yl]ethyl]indol-3-yl]-6-methylheptanoate
SMILESCC(CCCCC(=O)OC(C)C)Cc1cn(CCn2cc(CC3CCCN3C)c3ccc(F)cc32)c2ccccc12
InChIInChI=1S/C35H46FN3O2/c1-25(2)41-35(40)14-8-5-10-26(3)20-27-23-38(33-13-7-6-12-31(27)33)18-19-39-24-28(21-30-11-9-17-37(30)4)32-16-15-29(36)22-34(32)39/h6-7,12-13,15-16,22-26,30H,5,8-11,14,17-21H2,1-4H3
InChIKeyBPJWTDJQNGKZBG-UHFFFAOYSA-N
MW559.77 g/mol
LogP7.76
Rot. Bonds13

About propan-2-yl 7-[1-[2-[6-fluoro-3-[(1-methylpyrrolidin-2-yl)methyl]indol-1-yl]ethyl]indol-3-yl]-6-methylheptanoate

propan-2-yl 7-[1-[2-[6-fluoro-3-[(1-methylpyrrolidin-2-yl)methyl]indol-1-yl]ethyl]indol-3-yl]-6-methylheptanoate (PubChem CID 143285955) has the molecular formula C35H46FN3O2 and a molecular weight of 559.77 g/mol. Its IUPAC name is propan-2-yl 7-[1-[2-[6-fluoro-3-[(1-methylpyrrolidin-2-yl)methyl]indol-1-yl]ethyl]indol-3-yl]-6-methylheptanoate.

Molecular Properties

Compound Namepropan-2-yl 7-[1-[2-[6-fluoro-3-[(1-methylpyrrolidin-2-yl)methyl]indol-1-yl]ethyl]indol-3-yl]-6-methylheptanoate
PubChem CID143285955
Molecular FormulaC35H46FN3O2
Molecular Weight559.77 g/mol
Exact Mass559.36
IUPAC Namepropan-2-yl 7-[1-[2-[6-fluoro-3-[(1-methylpyrrolidin-2-yl)methyl]indol-1-yl]ethyl]indol-3-yl]-6-methylheptanoate
SMILESCC(CCCCC(=O)OC(C)C)Cc1cn(CCn2cc(CC3CCCN3C)c3ccc(F)cc32)c2ccccc12
InChIInChI=1S/C35H46FN3O2/c1-25(2)41-35(40)14-8-5-10-26(3)20-27-23-38(33-13-7-6-12-31(27)33)18-19-39-24-28(21-30-11-9-17-37(30)4)32-16-15-29(36)22-34(32)39/h6-7,12-13,15-16,22-26,30H,5,8-11,14,17-21H2,1-4H3
InChIKeyBPJWTDJQNGKZBG-UHFFFAOYSA-N
XLogP7.76
TPSA39.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.77
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(7-Indol-1-ylheptoxy)-2-oxoethyl]phenyl]-trimethylazanium iodide
CID 10864421
[4-[2-(6-Indol-1-ylhexoxy)-2-oxoethyl]phenyl]-trimethylazanium iodide
CID 11060381
[4-[2-(8-Indol-1-yloctoxy)-2-oxoethyl]phenyl]-trimethylazanium iodide
CID 11071671
[4-[2-(9-Indol-1-ylnonoxy)-2-oxoethyl]phenyl]-trimethylazanium iodide
CID 11103709
ethyl 2-[(3E)-6-fluoro-3-[(1-methylindol-3-yl)methylidene]inden-1-yl]-2-methylpropanoate
CID 70694894
Chaetoindolone C
CID 156582044
Ethyl 2,2-bis(1-methyl-1H-indol-3-yl)propanoate
CID 362919
4-[1-(4-fluorobenzyl)-1H-indol-3-yl]butanoic acid
CID 20887554
Methyl (3R)-(-)-3-(methyl-1H-indol-3-yl)-3-phenylpropanoate
CID 11449252
Methyl (3S)-3-(1-methyl-1H-indol-3-yl)-3-phenylpropanoate
CID 16217428
3-(1-Ethylindol-3-yl)-3-(4-fluorophenyl)propanoic acid
CID 45956495
3-(1-Ethylindol-3-yl)-3-(3-fluorophenyl)propanoic acid
CID 45956499

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-[1-[2-[6-fluoro-3-[(1-methylpyrrolidin-2-yl)methyl]indol-1-yl]ethyl]indol-3-yl]-6-methylheptanoate?
The IUPAC name of propan-2-yl 7-[1-[2-[6-fluoro-3-[(1-methylpyrrolidin-2-yl)methyl]indol-1-yl]ethyl]indol-3-yl]-6-methylheptanoate (CID 143285955) is propan-2-yl 7-[1-[2-[6-fluoro-3-[(1-methylpyrrolidin-2-yl)methyl]indol-1-yl]ethyl]indol-3-yl]-6-methylheptanoate.
What is the SMILES notation for propan-2-yl 7-[1-[2-[6-fluoro-3-[(1-methylpyrrolidin-2-yl)methyl]indol-1-yl]ethyl]indol-3-yl]-6-methylheptanoate?
The canonical SMILES for propan-2-yl 7-[1-[2-[6-fluoro-3-[(1-methylpyrrolidin-2-yl)methyl]indol-1-yl]ethyl]indol-3-yl]-6-methylheptanoate is CC(CCCCC(=O)OC(C)C)Cc1cn(CCn2cc(CC3CCCN3C)c3ccc(F)cc32)c2ccccc12.
What is the InChIKey of propan-2-yl 7-[1-[2-[6-fluoro-3-[(1-methylpyrrolidin-2-yl)methyl]indol-1-yl]ethyl]indol-3-yl]-6-methylheptanoate?
The InChIKey is BPJWTDJQNGKZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46FN3O2/c1-25(2)41-35(40)14-8-5-10-26(3)20-27-23-38(33-13-7-6-12-31(27)33)18-19-39-24-28(21-30-11-9-17-37(30)4)32-16-15-29(36)22-34(32)39/h6-7,12-13,15-16,22-26,30H,5,8-11,14,17-21H2,1-4H3.
What are the key properties of propan-2-yl 7-[1-[2-[6-fluoro-3-[(1-methylpyrrolidin-2-yl)methyl]indol-1-yl]ethyl]indol-3-yl]-6-methylheptanoate?
propan-2-yl 7-[1-[2-[6-fluoro-3-[(1-methylpyrrolidin-2-yl)methyl]indol-1-yl]ethyl]indol-3-yl]-6-methylheptanoate has a molecular weight of 559.77 g/mol, XLogP of 7.76, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 7-[1-[2-[6-fluoro-3-[(1-methylpyrrolidin-2-yl)methyl]indol-1-yl]ethyl]indol-3-yl]-6-methylheptanoate is sourced from PubChem (CID 143285955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).