benzene;N-(1H-indol-6-ylsulfanyl)-2-(1-methylindol-3-yl)-2-pyrrolidin-1-ylethanamine

C29H32N4S — CID 162743410

IUPACbenzene;N-(1H-indol-6-ylsulfanyl)-2-(1-methylindol-3-yl)-2-pyrrolidin-1-ylethanamine
SMILESCn1cc(C(CNSc2ccc3cc[nH]c3c2)N2CCCC2)c2ccccc21.c1ccccc1
InChIInChI=1S/C23H26N4S.C6H6/c1-26-16-20(19-6-2-3-7-22(19)26)23(27-12-4-5-13-27)15-25-28-18-9-8-17-10-11-24-21(17)14-18;1-2-4-6-5-3-1/h2-3,6-11,14,16,23-25H,4-5,12-13,15H2,1H3;1-6H
InChIKeyOYPAMUFHFXXIFY-UHFFFAOYSA-N
MW468.67 g/mol
LogP6.78
Rot. Bonds6

About benzene;N-(1H-indol-6-ylsulfanyl)-2-(1-methylindol-3-yl)-2-pyrrolidin-1-ylethanamine

benzene;N-(1H-indol-6-ylsulfanyl)-2-(1-methylindol-3-yl)-2-pyrrolidin-1-ylethanamine (PubChem CID 162743410) has the molecular formula C29H32N4S and a molecular weight of 468.67 g/mol. Its IUPAC name is benzene;N-(1H-indol-6-ylsulfanyl)-2-(1-methylindol-3-yl)-2-pyrrolidin-1-ylethanamine.

Molecular Properties

Compound Namebenzene;N-(1H-indol-6-ylsulfanyl)-2-(1-methylindol-3-yl)-2-pyrrolidin-1-ylethanamine
PubChem CID162743410
Molecular FormulaC29H32N4S
Molecular Weight468.67 g/mol
Exact Mass468.23
IUPAC Namebenzene;N-(1H-indol-6-ylsulfanyl)-2-(1-methylindol-3-yl)-2-pyrrolidin-1-ylethanamine
SMILESCn1cc(C(CNSc2ccc3cc[nH]c3c2)N2CCCC2)c2ccccc21.c1ccccc1
InChIInChI=1S/C23H26N4S.C6H6/c1-26-16-20(19-6-2-3-7-22(19)26)23(27-12-4-5-13-27)15-25-28-18-9-8-17-10-11-24-21(17)14-18;1-2-4-6-5-3-1/h2-3,6-11,14,16,23-25H,4-5,12-13,15H2,1H3;1-6H
InChIKeyOYPAMUFHFXXIFY-UHFFFAOYSA-N
XLogP6.78
TPSA35.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.67
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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)-2-(1-methylpyrrolo[3,2-b]pyridin-3-yl)-2-pyrrolidin-1-ylethanamine
CID 162743477
N-[2-(azetidin-1-yl)-2-(1-methylindol-3-yl)ethyl]-1H-indole-6-sulfonamide
CID 170162701
N'-(1H-indol-6-ylsulfanyl)-N-methyl-1-(1-methylindol-3-yl)-N-(1,3-thiazol-5-ylmethyl)ethane-1,2-diamine
CID 162743449
2-(1-methylindol-3-yl)-2-pyrrolidin-1-ylethanol
CID 116860335
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
N-[2-(3-methoxypyrrolidin-1-yl)-2-(1-methylindol-3-yl)ethyl]-1H-indole-6-sulfonamide
CID 170161725
N-[2-(methylamino)-2-(1-methylindol-3-yl)ethyl]-1H-indole-6-sulfonamide
CID 162743480
N-[2-(1-methylindol-3-yl)-2-[methyl(propyl)amino]ethyl]-1H-indole-6-sulfonamide
CID 170274125

Frequently Asked Questions

What is the IUPAC name of benzene;N-(1H-indol-6-ylsulfanyl)-2-(1-methylindol-3-yl)-2-pyrrolidin-1-ylethanamine?
The IUPAC name of benzene;N-(1H-indol-6-ylsulfanyl)-2-(1-methylindol-3-yl)-2-pyrrolidin-1-ylethanamine (CID 162743410) is benzene;N-(1H-indol-6-ylsulfanyl)-2-(1-methylindol-3-yl)-2-pyrrolidin-1-ylethanamine.
What is the SMILES notation for benzene;N-(1H-indol-6-ylsulfanyl)-2-(1-methylindol-3-yl)-2-pyrrolidin-1-ylethanamine?
The canonical SMILES for benzene;N-(1H-indol-6-ylsulfanyl)-2-(1-methylindol-3-yl)-2-pyrrolidin-1-ylethanamine is Cn1cc(C(CNSc2ccc3cc[nH]c3c2)N2CCCC2)c2ccccc21.c1ccccc1.
What is the InChIKey of benzene;N-(1H-indol-6-ylsulfanyl)-2-(1-methylindol-3-yl)-2-pyrrolidin-1-ylethanamine?
The InChIKey is OYPAMUFHFXXIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4S.C6H6/c1-26-16-20(19-6-2-3-7-22(19)26)23(27-12-4-5-13-27)15-25-28-18-9-8-17-10-11-24-21(17)14-18;1-2-4-6-5-3-1/h2-3,6-11,14,16,23-25H,4-5,12-13,15H2,1H3;1-6H.
What are the key properties of benzene;N-(1H-indol-6-ylsulfanyl)-2-(1-methylindol-3-yl)-2-pyrrolidin-1-ylethanamine?
benzene;N-(1H-indol-6-ylsulfanyl)-2-(1-methylindol-3-yl)-2-pyrrolidin-1-ylethanamine has a molecular weight of 468.67 g/mol, XLogP of 6.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;N-(1H-indol-6-ylsulfanyl)-2-(1-methylindol-3-yl)-2-pyrrolidin-1-ylethanamine is sourced from PubChem (CID 162743410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).