(3R)-N-[2-[5-(3-chloro-1H-indol-2-yl)imidazol-1-yl]ethyl]-1,1-dioxothiolan-3-amine

C17H19ClN4O2S — CID 92628575

IUPAC(3R)-N-[2-[5-(3-chloro-1H-indol-2-yl)imidazol-1-yl]ethyl]-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)CC[C@@H](NCCn2cncc2-c2[nH]c3ccccc3c2Cl)C1
InChIInChI=1S/C17H19ClN4O2S/c18-16-13-3-1-2-4-14(13)21-17(16)15-9-19-11-22(15)7-6-20-12-5-8-25(23,24)10-12/h1-4,9,11-12,20-21H,5-8,10H2/t12-/m1/s1
InChIKeyMAVBLRRYLSULHD-GFCCVEGCSA-N
MW378.89 g/mol
LogP2.46
Rot. Bonds5

About (3R)-N-[2-[5-(3-chloro-1H-indol-2-yl)imidazol-1-yl]ethyl]-1,1-dioxothiolan-3-amine

(3R)-N-[2-[5-(3-chloro-1H-indol-2-yl)imidazol-1-yl]ethyl]-1,1-dioxothiolan-3-amine (PubChem CID 92628575) has the molecular formula C17H19ClN4O2S and a molecular weight of 378.89 g/mol. Its IUPAC name is (3R)-N-[2-[5-(3-chloro-1H-indol-2-yl)imidazol-1-yl]ethyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3R)-N-[2-[5-(3-chloro-1H-indol-2-yl)imidazol-1-yl]ethyl]-1,1-dioxothiolan-3-amine
PubChem CID92628575
Molecular FormulaC17H19ClN4O2S
Molecular Weight378.89 g/mol
Exact Mass378.09
IUPAC Name(3R)-N-[2-[5-(3-chloro-1H-indol-2-yl)imidazol-1-yl]ethyl]-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)CC[C@@H](NCCn2cncc2-c2[nH]c3ccccc3c2Cl)C1
InChIInChI=1S/C17H19ClN4O2S/c18-16-13-3-1-2-4-14(13)21-17(16)15-9-19-11-22(15)7-6-20-12-5-8-25(23,24)10-12/h1-4,9,11-12,20-21H,5-8,10H2/t12-/m1/s1
InChIKeyMAVBLRRYLSULHD-GFCCVEGCSA-N
XLogP2.46
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.89
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1,1-dioxo-N-[2-[5-(5-phenyl-1H-pyrazol-4-yl)imidazol-1-yl]ethyl]thiolan-3-amine
CID 46980256
(3S)-1,1-dioxo-N-[2-[5-(1-phenylpyrazol-4-yl)imidazol-1-yl]ethyl]thiolan-3-amine
CID 92628666
N-[2-[5-(1-ethylpyrazol-4-yl)imidazol-1-yl]ethyl]-1,1-dioxothiolan-3-amine
CID 46980200
(3S)-N-[2-[5-(1-ethyl-2,3-dihydroindol-5-yl)imidazol-1-yl]ethyl]-1,1-dioxothiolan-3-amine
CID 92628572
1-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]pyrimidin-2-one
CID 62563290
N-[3-(benzimidazol-1-yl)propyl]-1,1-dioxothiolan-3-amine
CID 60708513
N-[2-(4-fluoroindol-1-yl)ethyl]-1,1-dioxothiolan-3-amine
CID 82793032
N-[2-(6-chloroindol-1-yl)ethyl]-1,1-dioxothiolan-3-amine
CID 62563402
N-[(3-ethylimidazol-4-yl)methyl]-1,1-dioxothiolan-3-amine
CID 66118433
N-[(3-cyclopropylimidazol-4-yl)methyl]-1,1-dioxothiolan-3-amine
CID 66164257
5-bromo-1-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]pyridin-2-one
CID 62562815
2-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]pyridazin-3-one
CID 62849985

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-[5-(3-chloro-1H-indol-2-yl)imidazol-1-yl]ethyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of (3R)-N-[2-[5-(3-chloro-1H-indol-2-yl)imidazol-1-yl]ethyl]-1,1-dioxothiolan-3-amine (CID 92628575) is (3R)-N-[2-[5-(3-chloro-1H-indol-2-yl)imidazol-1-yl]ethyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3R)-N-[2-[5-(3-chloro-1H-indol-2-yl)imidazol-1-yl]ethyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3R)-N-[2-[5-(3-chloro-1H-indol-2-yl)imidazol-1-yl]ethyl]-1,1-dioxothiolan-3-amine is O=S1(=O)CC[C@@H](NCCn2cncc2-c2[nH]c3ccccc3c2Cl)C1.
What is the InChIKey of (3R)-N-[2-[5-(3-chloro-1H-indol-2-yl)imidazol-1-yl]ethyl]-1,1-dioxothiolan-3-amine?
The InChIKey is MAVBLRRYLSULHD-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H19ClN4O2S/c18-16-13-3-1-2-4-14(13)21-17(16)15-9-19-11-22(15)7-6-20-12-5-8-25(23,24)10-12/h1-4,9,11-12,20-21H,5-8,10H2/t12-/m1/s1.
What are the key properties of (3R)-N-[2-[5-(3-chloro-1H-indol-2-yl)imidazol-1-yl]ethyl]-1,1-dioxothiolan-3-amine?
(3R)-N-[2-[5-(3-chloro-1H-indol-2-yl)imidazol-1-yl]ethyl]-1,1-dioxothiolan-3-amine has a molecular weight of 378.89 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[2-[5-(3-chloro-1H-indol-2-yl)imidazol-1-yl]ethyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 92628575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).