N-(1H-indol-6-ylsulfanyl)-2-(1-methylpyrrolo[3,2-b]pyridin-3-yl)-2-pyrrolidin-1-ylethanamine

C22H25N5S — CID 162743477

IUPACN-(1H-indol-6-ylsulfanyl)-2-(1-methylpyrrolo[3,2-b]pyridin-3-yl)-2-pyrrolidin-1-ylethanamine
SMILESCn1cc(C(CNSc2ccc3cc[nH]c3c2)N2CCCC2)c2ncccc21
InChIInChI=1S/C22H25N5S/c1-26-15-18(22-20(26)5-4-9-24-22)21(27-11-2-3-12-27)14-25-28-17-7-6-16-8-10-23-19(16)13-17/h4-10,13,15,21,23,25H,2-3,11-12,14H2,1H3
InChIKeyAAFVZDLTRFVKPE-UHFFFAOYSA-N
MW391.54 g/mol
LogP4.49
Rot. Bonds6

About N-(1H-indol-6-ylsulfanyl)-2-(1-methylpyrrolo[3,2-b]pyridin-3-yl)-2-pyrrolidin-1-ylethanamine

N-(1H-indol-6-ylsulfanyl)-2-(1-methylpyrrolo[3,2-b]pyridin-3-yl)-2-pyrrolidin-1-ylethanamine (PubChem CID 162743477) has the molecular formula C22H25N5S and a molecular weight of 391.54 g/mol. Its IUPAC name is N-(1H-indol-6-ylsulfanyl)-2-(1-methylpyrrolo[3,2-b]pyridin-3-yl)-2-pyrrolidin-1-ylethanamine.

Molecular Properties

Compound NameN-(1H-indol-6-ylsulfanyl)-2-(1-methylpyrrolo[3,2-b]pyridin-3-yl)-2-pyrrolidin-1-ylethanamine
PubChem CID162743477
Molecular FormulaC22H25N5S
Molecular Weight391.54 g/mol
Exact Mass391.18
IUPAC NameN-(1H-indol-6-ylsulfanyl)-2-(1-methylpyrrolo[3,2-b]pyridin-3-yl)-2-pyrrolidin-1-ylethanamine
SMILESCn1cc(C(CNSc2ccc3cc[nH]c3c2)N2CCCC2)c2ncccc21
InChIInChI=1S/C22H25N5S/c1-26-15-18(22-20(26)5-4-9-24-22)21(27-11-2-3-12-27)14-25-28-17-7-6-16-8-10-23-19(16)13-17/h4-10,13,15,21,23,25H,2-3,11-12,14H2,1H3
InChIKeyAAFVZDLTRFVKPE-UHFFFAOYSA-N
XLogP4.49
TPSA48.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzene;N-(1H-indol-6-ylsulfanyl)-2-(1-methylindol-3-yl)-2-pyrrolidin-1-ylethanamine
CID 162743410
N-(1H-indol-6-ylsulfanyl)-2-(3-methylazetidin-1-yl)-2-(1-methylindol-3-yl)ethanamine
CID 162743476
(3S)-1-[2-(1H-indol-6-ylsulfanylamino)-1-(1-methylindol-3-yl)ethyl]pyrrolidin-3-ol
CID 162743457
N'-(1H-indol-6-ylsulfanyl)-N-methyl-1-(1-methylindol-3-yl)-N-(1,3-thiazol-5-ylmethyl)ethane-1,2-diamine
CID 162743449
N-[2-(azetidin-1-yl)-2-(1-methylindol-3-yl)ethyl]-1H-indole-6-sulfonamide
CID 170162701
ethane;1-methyl-3-propan-2-ylpyrrolo[3,2-b]pyridine
CID 177241545
N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(1-methylindol-3-yl)ethyl]-1H-indole-6-sulfonamide
CID 167001565
N-(cyanomethyl)-N-[2-(1-methylindol-3-yl)-2-pyrrolidin-1-ylethyl]-1H-indole-6-sulfonamide
CID 162743412
N-[(2R)-2-[(3R)-3-methoxypyrrolidin-1-yl]-2-(1-methylindol-3-yl)ethyl]-1H-indole-6-sulfonamide
CID 162743399
2-(1-methylindol-3-yl)-2-pyrrolidin-1-ylethanol
CID 116860335
N-(1H-indol-6-ylsulfanyl)-N'-methyl-N'-(1,3-thiazol-5-ylmethyl)ethane-1,2-diamine;1-methylindole
CID 162743478
N-(2-pyrrolidin-1-ylpropyl)-1H-indole-6-carboxamide
CID 78975173

Frequently Asked Questions

What is the IUPAC name of N-(1H-indol-6-ylsulfanyl)-2-(1-methylpyrrolo[3,2-b]pyridin-3-yl)-2-pyrrolidin-1-ylethanamine?
The IUPAC name of N-(1H-indol-6-ylsulfanyl)-2-(1-methylpyrrolo[3,2-b]pyridin-3-yl)-2-pyrrolidin-1-ylethanamine (CID 162743477) is N-(1H-indol-6-ylsulfanyl)-2-(1-methylpyrrolo[3,2-b]pyridin-3-yl)-2-pyrrolidin-1-ylethanamine.
What is the SMILES notation for N-(1H-indol-6-ylsulfanyl)-2-(1-methylpyrrolo[3,2-b]pyridin-3-yl)-2-pyrrolidin-1-ylethanamine?
The canonical SMILES for N-(1H-indol-6-ylsulfanyl)-2-(1-methylpyrrolo[3,2-b]pyridin-3-yl)-2-pyrrolidin-1-ylethanamine is Cn1cc(C(CNSc2ccc3cc[nH]c3c2)N2CCCC2)c2ncccc21.
What is the InChIKey of N-(1H-indol-6-ylsulfanyl)-2-(1-methylpyrrolo[3,2-b]pyridin-3-yl)-2-pyrrolidin-1-ylethanamine?
The InChIKey is AAFVZDLTRFVKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5S/c1-26-15-18(22-20(26)5-4-9-24-22)21(27-11-2-3-12-27)14-25-28-17-7-6-16-8-10-23-19(16)13-17/h4-10,13,15,21,23,25H,2-3,11-12,14H2,1H3.
What are the key properties of N-(1H-indol-6-ylsulfanyl)-2-(1-methylpyrrolo[3,2-b]pyridin-3-yl)-2-pyrrolidin-1-ylethanamine?
N-(1H-indol-6-ylsulfanyl)-2-(1-methylpyrrolo[3,2-b]pyridin-3-yl)-2-pyrrolidin-1-ylethanamine has a molecular weight of 391.54 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-indol-6-ylsulfanyl)-2-(1-methylpyrrolo[3,2-b]pyridin-3-yl)-2-pyrrolidin-1-ylethanamine is sourced from PubChem (CID 162743477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).