3-benzyl-4-[3-(6-methyl-1H-indol-2-yl)-4-pyrrolidin-1-ylphenyl]sulfanylmorpholine

C30H33N3OS — CID 168940719

IUPAC3-benzyl-4-[3-(6-methyl-1H-indol-2-yl)-4-pyrrolidin-1-ylphenyl]sulfanylmorpholine
SMILESCc1ccc2cc(-c3cc(SN4CCOCC4Cc4ccccc4)ccc3N3CCCC3)[nH]c2c1
InChIInChI=1S/C30H33N3OS/c1-22-9-10-24-19-29(31-28(24)17-22)27-20-26(11-12-30(27)32-13-5-6-14-32)35-33-15-16-34-21-25(33)18-23-7-3-2-4-8-23/h2-4,7-12,17,19-20,25,31H,5-6,13-16,18,21H2,1H3
InChIKeyCICFZTLZKLAQMT-UHFFFAOYSA-N
MW483.68 g/mol
LogP6.69
Rot. Bonds6

About 3-benzyl-4-[3-(6-methyl-1H-indol-2-yl)-4-pyrrolidin-1-ylphenyl]sulfanylmorpholine

3-benzyl-4-[3-(6-methyl-1H-indol-2-yl)-4-pyrrolidin-1-ylphenyl]sulfanylmorpholine (PubChem CID 168940719) has the molecular formula C30H33N3OS and a molecular weight of 483.68 g/mol. Its IUPAC name is 3-benzyl-4-[3-(6-methyl-1H-indol-2-yl)-4-pyrrolidin-1-ylphenyl]sulfanylmorpholine.

Molecular Properties

Compound Name3-benzyl-4-[3-(6-methyl-1H-indol-2-yl)-4-pyrrolidin-1-ylphenyl]sulfanylmorpholine
PubChem CID168940719
Molecular FormulaC30H33N3OS
Molecular Weight483.68 g/mol
Exact Mass483.23
IUPAC Name3-benzyl-4-[3-(6-methyl-1H-indol-2-yl)-4-pyrrolidin-1-ylphenyl]sulfanylmorpholine
SMILESCc1ccc2cc(-c3cc(SN4CCOCC4Cc4ccccc4)ccc3N3CCCC3)[nH]c2c1
InChIInChI=1S/C30H33N3OS/c1-22-9-10-24-19-29(31-28(24)17-22)27-20-26(11-12-30(27)32-13-5-6-14-32)35-33-15-16-34-21-25(33)18-23-7-3-2-4-8-23/h2-4,7-12,17,19-20,25,31H,5-6,13-16,18,21H2,1H3
InChIKeyCICFZTLZKLAQMT-UHFFFAOYSA-N
XLogP6.69
TPSA31.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.68
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-pyrrolidin-1-yl-5-pyrrolidin-1-ylsulfanylphenyl)-1H-indole
CID 168940531
2-[5-(azetidin-1-ylsulfanyl)-2-piperidin-1-ylphenyl]-1H-indole
CID 168941138
N-[3-(1H-indol-2-yl)-4-pyrrolidin-1-ylphenyl]sulfanylmethanamine
CID 168940660
2-(5-benzylsulfanyl-2-pyrrolidin-1-ylphenyl)-6-methyl-1H-pyrrolo[3,2-b]pyridine
CID 176573645
N-methyl-3-(6-methyl-1H-indol-2-yl)-N-(2-morpholin-4-yl-2-oxoethyl)-4-pyrrolidin-1-ylbenzenesulfonamide
CID 168940217
N-methyl-3-(6-methyl-1H-indol-2-yl)-N-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-oxoethyl]-4-pyrrolidin-1-ylbenzenesulfinamide
CID 168940550
N-[2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-2-oxoethyl]-N-methyl-3-(6-methyl-1H-indol-2-yl)-4-pyrrolidin-1-ylbenzenesulfonamide
CID 168940887
2-[3-(1H-indol-2-yl)-4-pyrrolidin-1-ylphenyl]sulfinyl-2-methyl-1-morpholin-4-ylpropan-1-one
CID 168941068
3-benzyl-4-methylmorpholine;ethane
CID 168940239
N-methyl-3-(6-methyl-1H-indol-2-yl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-pyrrolidin-1-ylbenzenesulfonamide
CID 168940909
N-methyl-2-[methyl-[3-(6-methyl-1H-indol-2-yl)-4-pyrrolidin-1-ylphenyl]sulfonylamino]-N-(pyridin-4-ylmethyl)acetamide
CID 168940511
1-(4-methyl-2-phenylphenyl)piperidine
CID 57106520

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-[3-(6-methyl-1H-indol-2-yl)-4-pyrrolidin-1-ylphenyl]sulfanylmorpholine?
The IUPAC name of 3-benzyl-4-[3-(6-methyl-1H-indol-2-yl)-4-pyrrolidin-1-ylphenyl]sulfanylmorpholine (CID 168940719) is 3-benzyl-4-[3-(6-methyl-1H-indol-2-yl)-4-pyrrolidin-1-ylphenyl]sulfanylmorpholine.
What is the SMILES notation for 3-benzyl-4-[3-(6-methyl-1H-indol-2-yl)-4-pyrrolidin-1-ylphenyl]sulfanylmorpholine?
The canonical SMILES for 3-benzyl-4-[3-(6-methyl-1H-indol-2-yl)-4-pyrrolidin-1-ylphenyl]sulfanylmorpholine is Cc1ccc2cc(-c3cc(SN4CCOCC4Cc4ccccc4)ccc3N3CCCC3)[nH]c2c1.
What is the InChIKey of 3-benzyl-4-[3-(6-methyl-1H-indol-2-yl)-4-pyrrolidin-1-ylphenyl]sulfanylmorpholine?
The InChIKey is CICFZTLZKLAQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3OS/c1-22-9-10-24-19-29(31-28(24)17-22)27-20-26(11-12-30(27)32-13-5-6-14-32)35-33-15-16-34-21-25(33)18-23-7-3-2-4-8-23/h2-4,7-12,17,19-20,25,31H,5-6,13-16,18,21H2,1H3.
What are the key properties of 3-benzyl-4-[3-(6-methyl-1H-indol-2-yl)-4-pyrrolidin-1-ylphenyl]sulfanylmorpholine?
3-benzyl-4-[3-(6-methyl-1H-indol-2-yl)-4-pyrrolidin-1-ylphenyl]sulfanylmorpholine has a molecular weight of 483.68 g/mol, XLogP of 6.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-[3-(6-methyl-1H-indol-2-yl)-4-pyrrolidin-1-ylphenyl]sulfanylmorpholine is sourced from PubChem (CID 168940719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).