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3-[[4-[1-(3-chlorophenyl)-1-(7-fluoro-1H-indol-3-yl)hexan-2-yl]benzoyl]amino]propanoic acid

C30H30ClFN2O3 — CID 24938035

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-[[4-[1-(3-chlorophenyl)-1-(7-fluoro-1H-indol-3-yl)hexan-2-yl]benzoyl]amino]propanoic acid
SMILESCCCCC(c1ccc(C(=O)NCCC(=O)O)cc1)C(c1cccc(Cl)c1)c1c[nH]c2c(F)cccc12
InChIInChI=1S/C30H30ClFN2O3/c1-2-3-8-23(19-11-13-20(14-12-19)30(37)33-16-15-27(35)36)28(21-6-4-7-22(31)17-21)25-18-34-29-24(25)9-5-10-26(29)32/h4-7,9-14,17-18,23,28,34H,2-3,8,15-16H2,1H3,(H,33,37)(H,35,36)
InChIKeyNGENHUJLUULBDU-UHFFFAOYSA-N
MW521.03 g/mol
LogP7.27
Rot. Bonds11

About 3-[[4-[1-(3-chlorophenyl)-1-(7-fluoro-1H-indol-3-yl)hexan-2-yl]benzoyl]amino]propanoic acid

3-[[4-[1-(3-chlorophenyl)-1-(7-fluoro-1H-indol-3-yl)hexan-2-yl]benzoyl]amino]propanoic acid (PubChem CID 24938035) has the molecular formula C30H30ClFN2O3 and a molecular weight of 521.03 g/mol. Its IUPAC name is 3-[[4-[1-(3-chlorophenyl)-1-(7-fluoro-1H-indol-3-yl)hexan-2-yl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-(3-chlorophenyl)-1-(7-fluoro-1H-indol-3-yl)hexan-2-yl]benzoyl]amino]propanoic acid
PubChem CID24938035
Molecular FormulaC30H30ClFN2O3
Molecular Weight521.03 g/mol
Exact Mass520.19
IUPAC Name3-[[4-[1-(3-chlorophenyl)-1-(7-fluoro-1H-indol-3-yl)hexan-2-yl]benzoyl]amino]propanoic acid
SMILESCCCCC(c1ccc(C(=O)NCCC(=O)O)cc1)C(c1cccc(Cl)c1)c1c[nH]c2c(F)cccc12
InChIInChI=1S/C30H30ClFN2O3/c1-2-3-8-23(19-11-13-20(14-12-19)30(37)33-16-15-27(35)36)28(21-6-4-7-22(31)17-21)25-18-34-29-24(25)9-5-10-26(29)32/h4-7,9-14,17-18,23,28,34H,2-3,8,15-16H2,1H3,(H,33,37)(H,35,36)
InChIKeyNGENHUJLUULBDU-UHFFFAOYSA-N
XLogP7.27
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.03
LogP ≤ 57.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-(3-chlorophenyl)-1-(7-fluoro-1H-indol-3-yl)hexan-2-yl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1-(3-chlorophenyl)-1-(7-fluoro-1H-indol-3-yl)hexan-2-yl]benzoyl]amino]propanoic acid (CID 24938035) is 3-[[4-[1-(3-chlorophenyl)-1-(7-fluoro-1H-indol-3-yl)hexan-2-yl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[1-(3-chlorophenyl)-1-(7-fluoro-1H-indol-3-yl)hexan-2-yl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1-(3-chlorophenyl)-1-(7-fluoro-1H-indol-3-yl)hexan-2-yl]benzoyl]amino]propanoic acid is CCCCC(c1ccc(C(=O)NCCC(=O)O)cc1)C(c1cccc(Cl)c1)c1c[nH]c2c(F)cccc12.
What is the InChIKey of 3-[[4-[1-(3-chlorophenyl)-1-(7-fluoro-1H-indol-3-yl)hexan-2-yl]benzoyl]amino]propanoic acid?
The InChIKey is NGENHUJLUULBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClFN2O3/c1-2-3-8-23(19-11-13-20(14-12-19)30(37)33-16-15-27(35)36)28(21-6-4-7-22(31)17-21)25-18-34-29-24(25)9-5-10-26(29)32/h4-7,9-14,17-18,23,28,34H,2-3,8,15-16H2,1H3,(H,33,37)(H,35,36).
What are the key properties of 3-[[4-[1-(3-chlorophenyl)-1-(7-fluoro-1H-indol-3-yl)hexan-2-yl]benzoyl]amino]propanoic acid?
3-[[4-[1-(3-chlorophenyl)-1-(7-fluoro-1H-indol-3-yl)hexan-2-yl]benzoyl]amino]propanoic acid has a molecular weight of 521.03 g/mol, XLogP of 7.27, 11 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-(3-chlorophenyl)-1-(7-fluoro-1H-indol-3-yl)hexan-2-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 24938035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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