5-amino-1-[1-[5-amino-6-(2,5-difluorophenyl)-3-oxohexyl]cyclopentyl]-4-hydroxy-6-(1H-indol-3-yl)hexan-3-one

C31H39F2N3O3 — CID 58075966

IUPAC5-amino-1-[1-[5-amino-6-(2,5-difluorophenyl)-3-oxohexyl]cyclopentyl]-4-hydroxy-6-(1H-indol-3-yl)hexan-3-one
SMILESNC(CC(=O)CCC1(CCC(=O)C(O)C(N)Cc2c[nH]c3ccccc23)CCCC1)Cc1cc(F)ccc1F
InChIInChI=1S/C31H39F2N3O3/c32-22-7-8-26(33)20(15-22)16-23(34)18-24(37)9-13-31(11-3-4-12-31)14-10-29(38)30(39)27(35)17-21-19-36-28-6-2-1-5-25(21)28/h1-2,5-8,15,19,23,27,30,36,39H,3-4,9-14,16-18,34-35H2
InChIKeyFEXUDKBDPABNMA-UHFFFAOYSA-N
MW539.67 g/mol
LogP4.90
Rot. Bonds14

About 5-amino-1-[1-[5-amino-6-(2,5-difluorophenyl)-3-oxohexyl]cyclopentyl]-4-hydroxy-6-(1H-indol-3-yl)hexan-3-one

5-amino-1-[1-[5-amino-6-(2,5-difluorophenyl)-3-oxohexyl]cyclopentyl]-4-hydroxy-6-(1H-indol-3-yl)hexan-3-one (PubChem CID 58075966) has the molecular formula C31H39F2N3O3 and a molecular weight of 539.67 g/mol. Its IUPAC name is 5-amino-1-[1-[5-amino-6-(2,5-difluorophenyl)-3-oxohexyl]cyclopentyl]-4-hydroxy-6-(1H-indol-3-yl)hexan-3-one.

Molecular Properties

Compound Name5-amino-1-[1-[5-amino-6-(2,5-difluorophenyl)-3-oxohexyl]cyclopentyl]-4-hydroxy-6-(1H-indol-3-yl)hexan-3-one
PubChem CID58075966
Molecular FormulaC31H39F2N3O3
Molecular Weight539.67 g/mol
Exact Mass539.30
IUPAC Name5-amino-1-[1-[5-amino-6-(2,5-difluorophenyl)-3-oxohexyl]cyclopentyl]-4-hydroxy-6-(1H-indol-3-yl)hexan-3-one
SMILESNC(CC(=O)CCC1(CCC(=O)C(O)C(N)Cc2c[nH]c3ccccc23)CCCC1)Cc1cc(F)ccc1F
InChIInChI=1S/C31H39F2N3O3/c32-22-7-8-26(33)20(15-22)16-23(34)18-24(37)9-13-31(11-3-4-12-31)14-10-29(38)30(39)27(35)17-21-19-36-28-6-2-1-5-25(21)28/h1-2,5-8,15,19,23,27,30,36,39H,3-4,9-14,16-18,34-35H2
InChIKeyFEXUDKBDPABNMA-UHFFFAOYSA-N
XLogP4.90
TPSA122.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.67
LogP ≤ 54.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-1-[1-[5-amino-6-(2,5-difluorophenyl)-3-oxohexyl]cyclobutyl]-4-hydroxy-6-(1H-indol-3-yl)hexan-3-one
CID 58075898
(2R)-2-amino-3-(1H-indol-3-yl)propanoyl fluoride
CID 175991895
4-amino-5-(1H-indol-3-yl)pentanoic acid
CID 53414125
tert-butyl 2,3-diamino-4-(1H-indol-3-yl)butanoate
CID 150349077
1-(4-fluorophenyl)-2-(1H-indol-3-yl)ethanol
CID 175092727
3-amino-4-(1H-indol-3-yl)butanoic acid;ethane;(2R)-1-(1H-indol-3-yl)pent-4-en-2-amine
CID 142188088
methyl (2R)-2-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 2562425
tris((2S)-2-amino-3-(1H-indol-3-yl)propanoate);chromium(3+)
CID 172797922
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150
(3R)-3-amino-4-(1H-indol-3-yl)-N-prop-2-ynylbutanamide
CID 169148389
(2S)-2-amino-3-(1H-indol-3-yl)propane-1-thiol
CID 141276823

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[1-[5-amino-6-(2,5-difluorophenyl)-3-oxohexyl]cyclopentyl]-4-hydroxy-6-(1H-indol-3-yl)hexan-3-one?
The IUPAC name of 5-amino-1-[1-[5-amino-6-(2,5-difluorophenyl)-3-oxohexyl]cyclopentyl]-4-hydroxy-6-(1H-indol-3-yl)hexan-3-one (CID 58075966) is 5-amino-1-[1-[5-amino-6-(2,5-difluorophenyl)-3-oxohexyl]cyclopentyl]-4-hydroxy-6-(1H-indol-3-yl)hexan-3-one.
What is the SMILES notation for 5-amino-1-[1-[5-amino-6-(2,5-difluorophenyl)-3-oxohexyl]cyclopentyl]-4-hydroxy-6-(1H-indol-3-yl)hexan-3-one?
The canonical SMILES for 5-amino-1-[1-[5-amino-6-(2,5-difluorophenyl)-3-oxohexyl]cyclopentyl]-4-hydroxy-6-(1H-indol-3-yl)hexan-3-one is NC(CC(=O)CCC1(CCC(=O)C(O)C(N)Cc2c[nH]c3ccccc23)CCCC1)Cc1cc(F)ccc1F.
What is the InChIKey of 5-amino-1-[1-[5-amino-6-(2,5-difluorophenyl)-3-oxohexyl]cyclopentyl]-4-hydroxy-6-(1H-indol-3-yl)hexan-3-one?
The InChIKey is FEXUDKBDPABNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F2N3O3/c32-22-7-8-26(33)20(15-22)16-23(34)18-24(37)9-13-31(11-3-4-12-31)14-10-29(38)30(39)27(35)17-21-19-36-28-6-2-1-5-25(21)28/h1-2,5-8,15,19,23,27,30,36,39H,3-4,9-14,16-18,34-35H2.
What are the key properties of 5-amino-1-[1-[5-amino-6-(2,5-difluorophenyl)-3-oxohexyl]cyclopentyl]-4-hydroxy-6-(1H-indol-3-yl)hexan-3-one?
5-amino-1-[1-[5-amino-6-(2,5-difluorophenyl)-3-oxohexyl]cyclopentyl]-4-hydroxy-6-(1H-indol-3-yl)hexan-3-one has a molecular weight of 539.67 g/mol, XLogP of 4.90, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[1-[5-amino-6-(2,5-difluorophenyl)-3-oxohexyl]cyclopentyl]-4-hydroxy-6-(1H-indol-3-yl)hexan-3-one is sourced from PubChem (CID 58075966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).