(2S)-1-(7-methoxy-1H-indol-3-yl)-4-methyl-2-(propan-2-ylamino)pentan-3-one

C18H26N2O2 — CID 177080560

IUPAC(2S)-1-(7-methoxy-1H-indol-3-yl)-4-methyl-2-(propan-2-ylamino)pentan-3-one
SMILESCOc1cccc2c(C[C@H](NC(C)C)C(=O)C(C)C)c[nH]c12
InChIInChI=1S/C18H26N2O2/c1-11(2)18(21)15(20-12(3)4)9-13-10-19-17-14(13)7-6-8-16(17)22-5/h6-8,10-12,15,19-20H,9H2,1-5H3/t15-/m0/s1
InChIKeyDKEGYPIUBZOUNO-HNNXBMFYSA-N
MW302.42 g/mol
LogP3.31
Rot. Bonds7

About (2S)-1-(7-methoxy-1H-indol-3-yl)-4-methyl-2-(propan-2-ylamino)pentan-3-one

(2S)-1-(7-methoxy-1H-indol-3-yl)-4-methyl-2-(propan-2-ylamino)pentan-3-one (PubChem CID 177080560) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is (2S)-1-(7-methoxy-1H-indol-3-yl)-4-methyl-2-(propan-2-ylamino)pentan-3-one.

Molecular Properties

Compound Name(2S)-1-(7-methoxy-1H-indol-3-yl)-4-methyl-2-(propan-2-ylamino)pentan-3-one
PubChem CID177080560
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name(2S)-1-(7-methoxy-1H-indol-3-yl)-4-methyl-2-(propan-2-ylamino)pentan-3-one
SMILESCOc1cccc2c(C[C@H](NC(C)C)C(=O)C(C)C)c[nH]c12
InChIInChI=1S/C18H26N2O2/c1-11(2)18(21)15(20-12(3)4)9-13-10-19-17-14(13)7-6-8-16(17)22-5/h6-8,10-12,15,19-20H,9H2,1-5H3/t15-/m0/s1
InChIKeyDKEGYPIUBZOUNO-HNNXBMFYSA-N
XLogP3.31
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(7-methoxy-1H-indol-3-yl)-N-propan-2-ylacetamide
CID 110847883
2-amino-3-(7-methoxy-1H-indol-3-yl)propanoic acid;ethane
CID 145142398
N-tert-butyl-2-(7-methoxy-1H-indol-3-yl)acetamide
CID 110855362
N-cyclopentyl-2-(7-methoxy-1H-indol-3-yl)acetamide
CID 110848702
1-(7-methoxy-1H-indol-3-yl)-2-(propan-2-ylamino)ethanone
CID 96675265
1-(azepan-1-yl)-2-(7-methoxy-1H-indol-3-yl)ethanone
CID 110856311
1-(1H-indol-3-yl)-4-methyl-2-(1-sulfanylethylamino)pentan-3-one
CID 130440952
2-(7-methoxy-1H-indol-3-yl)acetonitrile
CID 604224
16-(7-methoxy-1H-indol-3-yl)hexadecan-1-ol
CID 11429148
(2S)-4-methyl-1-[1-[3-[(2S)-4-methyl-3-oxo-2-(propan-2-ylamino)pentyl]indol-1-yl]indol-3-yl]-2-(propan-2-ylamino)pentan-3-one
CID 166927364
methyl (2R)-2-acetamido-3-(7-chloro-1H-indol-3-yl)propanoate
CID 100944705
2-[[3-[(2S)-2-aminopropyl]-1H-indol-7-yl]oxy]-N,N-diethylacetamide
CID 139809913

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(7-methoxy-1H-indol-3-yl)-4-methyl-2-(propan-2-ylamino)pentan-3-one?
The IUPAC name of (2S)-1-(7-methoxy-1H-indol-3-yl)-4-methyl-2-(propan-2-ylamino)pentan-3-one (CID 177080560) is (2S)-1-(7-methoxy-1H-indol-3-yl)-4-methyl-2-(propan-2-ylamino)pentan-3-one.
What is the SMILES notation for (2S)-1-(7-methoxy-1H-indol-3-yl)-4-methyl-2-(propan-2-ylamino)pentan-3-one?
The canonical SMILES for (2S)-1-(7-methoxy-1H-indol-3-yl)-4-methyl-2-(propan-2-ylamino)pentan-3-one is COc1cccc2c(C[C@H](NC(C)C)C(=O)C(C)C)c[nH]c12.
What is the InChIKey of (2S)-1-(7-methoxy-1H-indol-3-yl)-4-methyl-2-(propan-2-ylamino)pentan-3-one?
The InChIKey is DKEGYPIUBZOUNO-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-11(2)18(21)15(20-12(3)4)9-13-10-19-17-14(13)7-6-8-16(17)22-5/h6-8,10-12,15,19-20H,9H2,1-5H3/t15-/m0/s1.
What are the key properties of (2S)-1-(7-methoxy-1H-indol-3-yl)-4-methyl-2-(propan-2-ylamino)pentan-3-one?
(2S)-1-(7-methoxy-1H-indol-3-yl)-4-methyl-2-(propan-2-ylamino)pentan-3-one has a molecular weight of 302.42 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(7-methoxy-1H-indol-3-yl)-4-methyl-2-(propan-2-ylamino)pentan-3-one is sourced from PubChem (CID 177080560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).