(2S)-2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(1H-indol-3-yl)propan-1-one

C17H17ClN2OS — CID 8787115

IUPAC(2S)-2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(1H-indol-3-yl)propan-1-one
SMILESC[C@@H](C(=O)c1c[nH]c2ccccc12)N(C)Cc1ccc(Cl)s1
InChIInChI=1S/C17H17ClN2OS/c1-11(20(2)10-12-7-8-16(18)22-12)17(21)14-9-19-15-6-4-3-5-13(14)15/h3-9,11,19H,10H2,1-2H3/t11-/m0/s1
InChIKeyHBAQECIFBSZKHB-NSHDSACASA-N
MW332.86 g/mol
LogP4.59
Rot. Bonds5

About (2S)-2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(1H-indol-3-yl)propan-1-one

(2S)-2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(1H-indol-3-yl)propan-1-one (PubChem CID 8787115) has the molecular formula C17H17ClN2OS and a molecular weight of 332.86 g/mol. Its IUPAC name is (2S)-2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(1H-indol-3-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(1H-indol-3-yl)propan-1-one
PubChem CID8787115
Molecular FormulaC17H17ClN2OS
Molecular Weight332.86 g/mol
Exact Mass332.08
IUPAC Name(2S)-2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(1H-indol-3-yl)propan-1-one
SMILESC[C@@H](C(=O)c1c[nH]c2ccccc12)N(C)Cc1ccc(Cl)s1
InChIInChI=1S/C17H17ClN2OS/c1-11(20(2)10-12-7-8-16(18)22-12)17(21)14-9-19-15-6-4-3-5-13(14)15/h3-9,11,19H,10H2,1-2H3/t11-/m0/s1
InChIKeyHBAQECIFBSZKHB-NSHDSACASA-N
XLogP4.59
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.86
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-1H-indole-3-carboxamide
CID 17480468
(2S)-2-[(4-chlorophenyl)methyl-methylamino]-1-(1H-indol-3-yl)propan-1-one
CID 8540477
(2R)-1-(1H-indol-3-yl)-2-[methyl(thiophen-3-ylmethyl)amino]propan-1-one
CID 8925594
N-benzyl-2-[(5-chlorothiophen-2-yl)methyl-methylamino]propanamide
CID 51178868
2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(4-ethylphenyl)propan-1-one
CID 63565949
4-[[[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 34640796
2-[[1-(1H-indol-3-yl)-1-oxopropan-2-yl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 55411340
1-(1H-indol-3-yl)-2-[methyl(thiophen-2-ylmethyl)amino]ethanone
CID 60650536
N-[(5-chlorothiophen-2-yl)methyl]-2-[(4R)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]-N-methylacetamide
CID 25362719
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium
CID 8804430
(4-chlorophenyl)methyl-[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]-methylazanium
CID 8540485
2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-[(4-methylphenyl)methyl]propanamide
CID 18093995

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(1H-indol-3-yl)propan-1-one?
The IUPAC name of (2S)-2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(1H-indol-3-yl)propan-1-one (CID 8787115) is (2S)-2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(1H-indol-3-yl)propan-1-one.
What is the SMILES notation for (2S)-2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(1H-indol-3-yl)propan-1-one?
The canonical SMILES for (2S)-2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(1H-indol-3-yl)propan-1-one is C[C@@H](C(=O)c1c[nH]c2ccccc12)N(C)Cc1ccc(Cl)s1.
What is the InChIKey of (2S)-2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(1H-indol-3-yl)propan-1-one?
The InChIKey is HBAQECIFBSZKHB-NSHDSACASA-N. The full InChI is InChI=1S/C17H17ClN2OS/c1-11(20(2)10-12-7-8-16(18)22-12)17(21)14-9-19-15-6-4-3-5-13(14)15/h3-9,11,19H,10H2,1-2H3/t11-/m0/s1.
What are the key properties of (2S)-2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(1H-indol-3-yl)propan-1-one?
(2S)-2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(1H-indol-3-yl)propan-1-one has a molecular weight of 332.86 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(1H-indol-3-yl)propan-1-one is sourced from PubChem (CID 8787115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).