1-benzyl-3-(1-methylpyrrolidin-2-yl)indole;cyclohexylsulfamic acid

C26H35N3O3S — CID 138398495

IUPAC1-benzyl-3-(1-methylpyrrolidin-2-yl)indole;cyclohexylsulfamic acid
SMILESCN1CCCC1c1cn(Cc2ccccc2)c2ccccc12.O=S(=O)(O)NC1CCCCC1
InChIInChI=1S/C20H22N2.C6H13NO3S/c1-21-13-7-12-19(21)18-15-22(14-16-8-3-2-4-9-16)20-11-6-5-10-17(18)20;8-11(9,10)7-6-4-2-1-3-5-6/h2-6,8-11,15,19H,7,12-14H2,1H3;6-7H,1-5H2,(H,8,9,10)
InChIKeyISPVXYGNERQUGG-UHFFFAOYSA-N
MW469.65 g/mol
LogP5.17
Rot. Bonds5

About 1-benzyl-3-(1-methylpyrrolidin-2-yl)indole;cyclohexylsulfamic acid

1-benzyl-3-(1-methylpyrrolidin-2-yl)indole;cyclohexylsulfamic acid (PubChem CID 138398495) has the molecular formula C26H35N3O3S and a molecular weight of 469.65 g/mol. Its IUPAC name is 1-benzyl-3-(1-methylpyrrolidin-2-yl)indole;cyclohexylsulfamic acid.

Molecular Properties

Compound Name1-benzyl-3-(1-methylpyrrolidin-2-yl)indole;cyclohexylsulfamic acid
PubChem CID138398495
Molecular FormulaC26H35N3O3S
Molecular Weight469.65 g/mol
Exact Mass469.24
IUPAC Name1-benzyl-3-(1-methylpyrrolidin-2-yl)indole;cyclohexylsulfamic acid
SMILESCN1CCCC1c1cn(Cc2ccccc2)c2ccccc12.O=S(=O)(O)NC1CCCCC1
InChIInChI=1S/C20H22N2.C6H13NO3S/c1-21-13-7-12-19(21)18-15-22(14-16-8-3-2-4-9-16)20-11-6-5-10-17(18)20;8-11(9,10)7-6-4-2-1-3-5-6/h2-6,8-11,15,19H,7,12-14H2,1H3;6-7H,1-5H2,(H,8,9,10)
InChIKeyISPVXYGNERQUGG-UHFFFAOYSA-N
XLogP5.17
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.65
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-N-cyclopentylindole-3-carboxamide
CID 26721989
N-benzyl-N-methylethanamine;cyclohexylsulfamic acid
CID 173258331
3-(1-benzylindol-3-yl)-N-cycloheptylpropanamide
CID 4616426
(3S)-3-(1-benzylindol-3-yl)-1-methylpyrrolidine-2,5-dione
CID 2219919
(1-methylpiperidin-2-yl)methyl 1-benzylindole-3-carboxylate
CID 19891962
3-(1-azabicyclo[2.2.2]octan-3-yl)-1-benzylindole
CID 84612194
(1-benzylindol-3-yl)-(2-methylpyrrolidin-1-yl)methanone
CID 18711813
N-[[1-[(3-chlorophenyl)methyl]indol-3-yl]methyl]cycloheptanamine
CID 124895563
N-cyclohexyl-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxamide
CID 71462946
(2S,3R,4S,5R)-2-(1-benzylindol-3-yl)oxane-3,4,5-triol
CID 70694930
1-benzyl-N-cyclohexyl-4-fluoroindole-3-carboxamide
CID 123211573
1,2-dimethylpyrrolidine;phenylmethanesulfonic acid
CID 174758648

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(1-methylpyrrolidin-2-yl)indole;cyclohexylsulfamic acid?
The IUPAC name of 1-benzyl-3-(1-methylpyrrolidin-2-yl)indole;cyclohexylsulfamic acid (CID 138398495) is 1-benzyl-3-(1-methylpyrrolidin-2-yl)indole;cyclohexylsulfamic acid.
What is the SMILES notation for 1-benzyl-3-(1-methylpyrrolidin-2-yl)indole;cyclohexylsulfamic acid?
The canonical SMILES for 1-benzyl-3-(1-methylpyrrolidin-2-yl)indole;cyclohexylsulfamic acid is CN1CCCC1c1cn(Cc2ccccc2)c2ccccc12.O=S(=O)(O)NC1CCCCC1.
What is the InChIKey of 1-benzyl-3-(1-methylpyrrolidin-2-yl)indole;cyclohexylsulfamic acid?
The InChIKey is ISPVXYGNERQUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2.C6H13NO3S/c1-21-13-7-12-19(21)18-15-22(14-16-8-3-2-4-9-16)20-11-6-5-10-17(18)20;8-11(9,10)7-6-4-2-1-3-5-6/h2-6,8-11,15,19H,7,12-14H2,1H3;6-7H,1-5H2,(H,8,9,10).
What are the key properties of 1-benzyl-3-(1-methylpyrrolidin-2-yl)indole;cyclohexylsulfamic acid?
1-benzyl-3-(1-methylpyrrolidin-2-yl)indole;cyclohexylsulfamic acid has a molecular weight of 469.65 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(1-methylpyrrolidin-2-yl)indole;cyclohexylsulfamic acid is sourced from PubChem (CID 138398495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).