N-[2-(6-chloroindol-1-yl)ethyl]-1,1-dioxothiolan-3-amine

C14H17ClN2O2S — CID 62563402

IUPACN-[2-(6-chloroindol-1-yl)ethyl]-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)CCC(NCCn2ccc3ccc(Cl)cc32)C1
InChIInChI=1S/C14H17ClN2O2S/c15-12-2-1-11-3-6-17(14(11)9-12)7-5-16-13-4-8-20(18,19)10-13/h1-3,6,9,13,16H,4-5,7-8,10H2
InChIKeyAZAVKPYYVVFTAM-UHFFFAOYSA-N
MW312.82 g/mol
LogP2.07
Rot. Bonds4

About N-[2-(6-chloroindol-1-yl)ethyl]-1,1-dioxothiolan-3-amine

N-[2-(6-chloroindol-1-yl)ethyl]-1,1-dioxothiolan-3-amine (PubChem CID 62563402) has the molecular formula C14H17ClN2O2S and a molecular weight of 312.82 g/mol. Its IUPAC name is N-[2-(6-chloroindol-1-yl)ethyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[2-(6-chloroindol-1-yl)ethyl]-1,1-dioxothiolan-3-amine
PubChem CID62563402
Molecular FormulaC14H17ClN2O2S
Molecular Weight312.82 g/mol
Exact Mass312.07
IUPAC NameN-[2-(6-chloroindol-1-yl)ethyl]-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)CCC(NCCn2ccc3ccc(Cl)cc32)C1
InChIInChI=1S/C14H17ClN2O2S/c15-12-2-1-11-3-6-17(14(11)9-12)7-5-16-13-4-8-20(18,19)10-13/h1-3,6,9,13,16H,4-5,7-8,10H2
InChIKeyAZAVKPYYVVFTAM-UHFFFAOYSA-N
XLogP2.07
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.82
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-fluoroindol-1-yl)ethyl]-1,1-dioxothiolan-3-amine
CID 82793032
N-(3-indol-1-ylpropyl)-1,1-dioxothian-3-amine
CID 63910668
N-[2-(5-chloroindol-1-yl)ethyl]oxan-4-amine
CID 63877665
N-[2-(2,5-dichlorophenyl)sulfanylethyl]-1,1-dioxothiolan-3-amine
CID 60683146
N-[(6-chloro-1-ethylbenzimidazol-2-yl)methyl]-1,1-dioxothiolan-3-amine
CID 115472706
N-[3-(5-chloroindol-1-yl)propyl]cyclopropanamine
CID 55258997
5-bromo-1-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]pyridin-2-one
CID 62562815
1-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]pyrimidin-2-one
CID 62563290
2-(6-bromoindol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 29140198
(3S)-N-[(3-chlorophenyl)methyl]-1,1-dioxothiolan-3-amine
CID 40618468
N-(2-indol-1-ylethyl)cyclopropanamine
CID 62562475
2-chloro-N-[2-(6-chloroindol-1-yl)ethyl]aniline
CID 63504515

Frequently Asked Questions

What is the IUPAC name of N-[2-(6-chloroindol-1-yl)ethyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[2-(6-chloroindol-1-yl)ethyl]-1,1-dioxothiolan-3-amine (CID 62563402) is N-[2-(6-chloroindol-1-yl)ethyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[2-(6-chloroindol-1-yl)ethyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[2-(6-chloroindol-1-yl)ethyl]-1,1-dioxothiolan-3-amine is O=S1(=O)CCC(NCCn2ccc3ccc(Cl)cc32)C1.
What is the InChIKey of N-[2-(6-chloroindol-1-yl)ethyl]-1,1-dioxothiolan-3-amine?
The InChIKey is AZAVKPYYVVFTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2S/c15-12-2-1-11-3-6-17(14(11)9-12)7-5-16-13-4-8-20(18,19)10-13/h1-3,6,9,13,16H,4-5,7-8,10H2.
What are the key properties of N-[2-(6-chloroindol-1-yl)ethyl]-1,1-dioxothiolan-3-amine?
N-[2-(6-chloroindol-1-yl)ethyl]-1,1-dioxothiolan-3-amine has a molecular weight of 312.82 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-chloroindol-1-yl)ethyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 62563402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).