5-[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]-2-methylbenzenethiol

C20H22N2S — CID 155258161

IUPAC5-[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]-2-methylbenzenethiol
SMILESCc1ccc(C2CCN(Cc3c[nH]c4ccccc34)C2)cc1S
InChIInChI=1S/C20H22N2S/c1-14-6-7-15(10-20(14)23)16-8-9-22(12-16)13-17-11-21-19-5-3-2-4-18(17)19/h2-7,10-11,16,21,23H,8-9,12-13H2,1H3
InChIKeyKSNFVCYFUFPHAC-UHFFFAOYSA-N
MW322.48 g/mol
LogP4.75
Rot. Bonds3

About 5-[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]-2-methylbenzenethiol

5-[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]-2-methylbenzenethiol (PubChem CID 155258161) has the molecular formula C20H22N2S and a molecular weight of 322.48 g/mol. Its IUPAC name is 5-[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]-2-methylbenzenethiol.

Molecular Properties

Compound Name5-[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]-2-methylbenzenethiol
PubChem CID155258161
Molecular FormulaC20H22N2S
Molecular Weight322.48 g/mol
Exact Mass322.15
IUPAC Name5-[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]-2-methylbenzenethiol
SMILESCc1ccc(C2CCN(Cc3c[nH]c4ccccc34)C2)cc1S
InChIInChI=1S/C20H22N2S/c1-14-6-7-15(10-20(14)23)16-8-9-22(12-16)13-17-11-21-19-5-3-2-4-18(17)19/h2-7,10-11,16,21,23H,8-9,12-13H2,1H3
InChIKeyKSNFVCYFUFPHAC-UHFFFAOYSA-N
XLogP4.75
TPSA19.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.48
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-[[3-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1H-indole
CID 155258071
3-[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]benzamide
CID 155258172
N-[3-[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]phenyl]cyclobutanesulfinamide
CID 155258130
3-[[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methyl]-1H-indole
CID 127247080
3-[[4-(6-methylpyrazin-2-yl)piperidin-1-yl]methyl]-1H-indole
CID 124970706
3-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-1H-indole
CID 674171
deuterioethane;3-[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]phenol;3-[[3-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-1H-indole;tribromoborane
CID 158056167
4-[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]-1,3-dihydrobenzimidazol-2-one
CID 155258244
[1-(1H-indol-3-ylmethyl)piperidin-3-yl]methanol
CID 43817859
N-[3-[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]phenyl]-1,3-oxazole-2-sulfonamide
CID 155258102
N-[3-[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]phenyl]-1,3-oxazole-5-sulfonamide
CID 155258209
1-[4-(1H-indol-3-ylmethyl)morpholin-2-yl]ethanamine
CID 115314840

Frequently Asked Questions

What is the IUPAC name of 5-[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]-2-methylbenzenethiol?
The IUPAC name of 5-[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]-2-methylbenzenethiol (CID 155258161) is 5-[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]-2-methylbenzenethiol.
What is the SMILES notation for 5-[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]-2-methylbenzenethiol?
The canonical SMILES for 5-[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]-2-methylbenzenethiol is Cc1ccc(C2CCN(Cc3c[nH]c4ccccc34)C2)cc1S.
What is the InChIKey of 5-[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]-2-methylbenzenethiol?
The InChIKey is KSNFVCYFUFPHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2S/c1-14-6-7-15(10-20(14)23)16-8-9-22(12-16)13-17-11-21-19-5-3-2-4-18(17)19/h2-7,10-11,16,21,23H,8-9,12-13H2,1H3.
What are the key properties of 5-[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]-2-methylbenzenethiol?
5-[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]-2-methylbenzenethiol has a molecular weight of 322.48 g/mol, XLogP of 4.75, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]-2-methylbenzenethiol is sourced from PubChem (CID 155258161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).