(2S)-2-(dimethylamino)-1-[6-fluoro-3-[[[(2S)-1-(5-fluoro-6-methoxyindol-1-yl)-1-oxopropan-2-yl]-methylamino]methyl]-5-methoxyindol-1-yl]propan-1-one

C28H32F2N4O4 — CID 166891969

IUPAC(2S)-2-(dimethylamino)-1-[6-fluoro-3-[[[(2S)-1-(5-fluoro-6-methoxyindol-1-yl)-1-oxopropan-2-yl]-methylamino]methyl]-5-methoxyindol-1-yl]propan-1-one
SMILESCOc1cc2c(CN(C)[C@@H](C)C(=O)n3ccc4cc(F)c(OC)cc43)cn(C(=O)[C@H](C)N(C)C)c2cc1F
InChIInChI=1S/C28H32F2N4O4/c1-16(31(3)4)27(35)34-15-19(20-11-25(37-6)22(30)12-24(20)34)14-32(5)17(2)28(36)33-9-8-18-10-21(29)26(38-7)13-23(18)33/h8-13,15-17H,14H2,1-7H3/t16-,17-/m0/s1
InChIKeyDXYIZVLBTBQEFG-IRXDYDNUSA-N
MW526.58 g/mol
LogP4.64
Rot. Bonds8

About (2S)-2-(dimethylamino)-1-[6-fluoro-3-[[[(2S)-1-(5-fluoro-6-methoxyindol-1-yl)-1-oxopropan-2-yl]-methylamino]methyl]-5-methoxyindol-1-yl]propan-1-one

(2S)-2-(dimethylamino)-1-[6-fluoro-3-[[[(2S)-1-(5-fluoro-6-methoxyindol-1-yl)-1-oxopropan-2-yl]-methylamino]methyl]-5-methoxyindol-1-yl]propan-1-one (PubChem CID 166891969) has the molecular formula C28H32F2N4O4 and a molecular weight of 526.58 g/mol. Its IUPAC name is (2S)-2-(dimethylamino)-1-[6-fluoro-3-[[[(2S)-1-(5-fluoro-6-methoxyindol-1-yl)-1-oxopropan-2-yl]-methylamino]methyl]-5-methoxyindol-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-(dimethylamino)-1-[6-fluoro-3-[[[(2S)-1-(5-fluoro-6-methoxyindol-1-yl)-1-oxopropan-2-yl]-methylamino]methyl]-5-methoxyindol-1-yl]propan-1-one
PubChem CID166891969
Molecular FormulaC28H32F2N4O4
Molecular Weight526.58 g/mol
Exact Mass526.24
IUPAC Name(2S)-2-(dimethylamino)-1-[6-fluoro-3-[[[(2S)-1-(5-fluoro-6-methoxyindol-1-yl)-1-oxopropan-2-yl]-methylamino]methyl]-5-methoxyindol-1-yl]propan-1-one
SMILESCOc1cc2c(CN(C)[C@@H](C)C(=O)n3ccc4cc(F)c(OC)cc43)cn(C(=O)[C@H](C)N(C)C)c2cc1F
InChIInChI=1S/C28H32F2N4O4/c1-16(31(3)4)27(35)34-15-19(20-11-25(37-6)22(30)12-24(20)34)14-32(5)17(2)28(36)33-9-8-18-10-21(29)26(38-7)13-23(18)33/h8-13,15-17H,14H2,1-7H3/t16-,17-/m0/s1
InChIKeyDXYIZVLBTBQEFG-IRXDYDNUSA-N
XLogP4.64
TPSA68.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.58
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (2S)-2-(dimethylamino)-1-[6-fluoro-3-[[[(2S)-1-(5-fluoro-6-methoxyindol-1-yl)-1-oxopropan-2-yl]-methylamino]methyl]-5-methoxyindol-1-yl]propan-1-one with MolForge

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Related Compounds

(2S)-2-(dimethylamino)-1-[6-fluoro-5-(trifluoromethoxy)indol-1-yl]propan-1-one
CID 162389308
(2R)-2-(dimethylamino)-1-(5-fluoro-7-methoxyindol-1-yl)propan-1-one
CID 162389061
(2S)-2-[[1-[(2S)-2-(diethylamino)propanoyl]-5-(trifluoromethoxy)indol-3-yl]methyl-methylamino]-1-([1,3]dioxolo[4,5-f]indol-5-yl)propan-1-one
CID 162388832
2-(dimethylamino)-1-(5-fluoroindol-1-yl)propan-1-one
CID 162388704
2-(dimethylamino)-1-([1,3]dioxolo[4,5-f]indol-5-yl)propan-1-one
CID 162388789
2-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanoic acid
CID 62637971
3-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]butan-2-one
CID 62023874
(2S)-2-(diethylamino)-1-(5-methoxyindol-1-yl)propan-1-one
CID 170000579
2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-1-piperidin-1-ylpropan-1-one
CID 78820444
2-chloro-1-(5,6-dimethoxyindol-1-yl)ethanone
CID 14634670
2-(5-fluoro-6-methoxyindol-1-yl)-N,N-dimethylcyclopropan-1-amine
CID 162388864
ethane;6-fluoro-5-methoxy-1-methylindole
CID 144622311

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dimethylamino)-1-[6-fluoro-3-[[[(2S)-1-(5-fluoro-6-methoxyindol-1-yl)-1-oxopropan-2-yl]-methylamino]methyl]-5-methoxyindol-1-yl]propan-1-one?
The IUPAC name of (2S)-2-(dimethylamino)-1-[6-fluoro-3-[[[(2S)-1-(5-fluoro-6-methoxyindol-1-yl)-1-oxopropan-2-yl]-methylamino]methyl]-5-methoxyindol-1-yl]propan-1-one (CID 166891969) is (2S)-2-(dimethylamino)-1-[6-fluoro-3-[[[(2S)-1-(5-fluoro-6-methoxyindol-1-yl)-1-oxopropan-2-yl]-methylamino]methyl]-5-methoxyindol-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-(dimethylamino)-1-[6-fluoro-3-[[[(2S)-1-(5-fluoro-6-methoxyindol-1-yl)-1-oxopropan-2-yl]-methylamino]methyl]-5-methoxyindol-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-(dimethylamino)-1-[6-fluoro-3-[[[(2S)-1-(5-fluoro-6-methoxyindol-1-yl)-1-oxopropan-2-yl]-methylamino]methyl]-5-methoxyindol-1-yl]propan-1-one is COc1cc2c(CN(C)[C@@H](C)C(=O)n3ccc4cc(F)c(OC)cc43)cn(C(=O)[C@H](C)N(C)C)c2cc1F.
What is the InChIKey of (2S)-2-(dimethylamino)-1-[6-fluoro-3-[[[(2S)-1-(5-fluoro-6-methoxyindol-1-yl)-1-oxopropan-2-yl]-methylamino]methyl]-5-methoxyindol-1-yl]propan-1-one?
The InChIKey is DXYIZVLBTBQEFG-IRXDYDNUSA-N. The full InChI is InChI=1S/C28H32F2N4O4/c1-16(31(3)4)27(35)34-15-19(20-11-25(37-6)22(30)12-24(20)34)14-32(5)17(2)28(36)33-9-8-18-10-21(29)26(38-7)13-23(18)33/h8-13,15-17H,14H2,1-7H3/t16-,17-/m0/s1.
What are the key properties of (2S)-2-(dimethylamino)-1-[6-fluoro-3-[[[(2S)-1-(5-fluoro-6-methoxyindol-1-yl)-1-oxopropan-2-yl]-methylamino]methyl]-5-methoxyindol-1-yl]propan-1-one?
(2S)-2-(dimethylamino)-1-[6-fluoro-3-[[[(2S)-1-(5-fluoro-6-methoxyindol-1-yl)-1-oxopropan-2-yl]-methylamino]methyl]-5-methoxyindol-1-yl]propan-1-one has a molecular weight of 526.58 g/mol, XLogP of 4.64, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(dimethylamino)-1-[6-fluoro-3-[[[(2S)-1-(5-fluoro-6-methoxyindol-1-yl)-1-oxopropan-2-yl]-methylamino]methyl]-5-methoxyindol-1-yl]propan-1-one is sourced from PubChem (CID 166891969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).