4-(2-aminoethyl)benzenethiol;1,6-dimethyl-3-pyrrolidin-3-ylindole

C22H29N3S — CID 143396108

IUPAC4-(2-aminoethyl)benzenethiol;1,6-dimethyl-3-pyrrolidin-3-ylindole
SMILESCc1ccc2c(C3CCNC3)cn(C)c2c1.NCCc1ccc(S)cc1
InChIInChI=1S/C14H18N2.C8H11NS/c1-10-3-4-12-13(11-5-6-15-8-11)9-16(2)14(12)7-10;9-6-5-7-1-3-8(10)4-2-7/h3-4,7,9,11,15H,5-6,8H2,1-2H3;1-4,10H,5-6,9H2
InChIKeyHYPRHSJYSSYGNB-UHFFFAOYSA-N
MW367.56 g/mol
LogP4.04
Rot. Bonds3

About 4-(2-aminoethyl)benzenethiol;1,6-dimethyl-3-pyrrolidin-3-ylindole

4-(2-aminoethyl)benzenethiol;1,6-dimethyl-3-pyrrolidin-3-ylindole (PubChem CID 143396108) has the molecular formula C22H29N3S and a molecular weight of 367.56 g/mol. Its IUPAC name is 4-(2-aminoethyl)benzenethiol;1,6-dimethyl-3-pyrrolidin-3-ylindole.

Molecular Properties

Compound Name4-(2-aminoethyl)benzenethiol;1,6-dimethyl-3-pyrrolidin-3-ylindole
PubChem CID143396108
Molecular FormulaC22H29N3S
Molecular Weight367.56 g/mol
Exact Mass367.21
IUPAC Name4-(2-aminoethyl)benzenethiol;1,6-dimethyl-3-pyrrolidin-3-ylindole
SMILESCc1ccc2c(C3CCNC3)cn(C)c2c1.NCCc1ccc(S)cc1
InChIInChI=1S/C14H18N2.C8H11NS/c1-10-3-4-12-13(11-5-6-15-8-11)9-16(2)14(12)7-10;9-6-5-7-1-3-8(10)4-2-7/h3-4,7,9,11,15H,5-6,8H2,1-2H3;1-4,10H,5-6,9H2
InChIKeyHYPRHSJYSSYGNB-UHFFFAOYSA-N
XLogP4.04
TPSA42.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.56
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-methylphenyl)methyl]-3-pyrrolidin-3-ylindole
CID 84612315
3-(1,6-dimethylindol-3-yl)cyclopentan-1-one
CID 70798448
4-methyl-2-[(3S)-pyrrolidin-3-yl]aniline
CID 130706409
2-(1-methyl-3-piperidin-4-ylindol-5-yl)ethanesulfonamide
CID 67869137
6-methyl-3-pyrrolidin-3-yl-1H-indole
CID 54857127
1-[(4-methylphenyl)methyl]-3-piperidin-3-ylindole
CID 84612316
(3S)-3-(2-iodo-5-methylphenyl)pyrrolidine
CID 130664930
2-(1,5-dimethylindol-3-yl)ethanamine;hydrochloride
CID 18933143
1,5-dimethyl-3-(oxan-4-yl)indole
CID 170793056
5-methyl-2-pyrrolidin-3-ylbenzonitrile
CID 130002472
6-chloro-1-methyl-3-(1-methylpiperazin-2-yl)indole
CID 82666808
5-tert-butyl-1-methyl-3-piperidin-4-ylindole
CID 58080359

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)benzenethiol;1,6-dimethyl-3-pyrrolidin-3-ylindole?
The IUPAC name of 4-(2-aminoethyl)benzenethiol;1,6-dimethyl-3-pyrrolidin-3-ylindole (CID 143396108) is 4-(2-aminoethyl)benzenethiol;1,6-dimethyl-3-pyrrolidin-3-ylindole.
What is the SMILES notation for 4-(2-aminoethyl)benzenethiol;1,6-dimethyl-3-pyrrolidin-3-ylindole?
The canonical SMILES for 4-(2-aminoethyl)benzenethiol;1,6-dimethyl-3-pyrrolidin-3-ylindole is Cc1ccc2c(C3CCNC3)cn(C)c2c1.NCCc1ccc(S)cc1.
What is the InChIKey of 4-(2-aminoethyl)benzenethiol;1,6-dimethyl-3-pyrrolidin-3-ylindole?
The InChIKey is HYPRHSJYSSYGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2.C8H11NS/c1-10-3-4-12-13(11-5-6-15-8-11)9-16(2)14(12)7-10;9-6-5-7-1-3-8(10)4-2-7/h3-4,7,9,11,15H,5-6,8H2,1-2H3;1-4,10H,5-6,9H2.
What are the key properties of 4-(2-aminoethyl)benzenethiol;1,6-dimethyl-3-pyrrolidin-3-ylindole?
4-(2-aminoethyl)benzenethiol;1,6-dimethyl-3-pyrrolidin-3-ylindole has a molecular weight of 367.56 g/mol, XLogP of 4.04, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)benzenethiol;1,6-dimethyl-3-pyrrolidin-3-ylindole is sourced from PubChem (CID 143396108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).