5-chloro-2-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]aniline

C20H22ClN3 — CID 171706539

IUPAC5-chloro-2-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]aniline
SMILESCN1CCC[C@@H]1Cc1c[nH]c2ccc(-c3ccc(Cl)cc3N)cc12
InChIInChI=1S/C20H22ClN3/c1-24-8-2-3-16(24)9-14-12-23-20-7-4-13(10-18(14)20)17-6-5-15(21)11-19(17)22/h4-7,10-12,16,23H,2-3,8-9,22H2,1H3/t16-/m1/s1
InChIKeyLBCLTNPXHUIPBF-MRXNPFEDSA-N
MW339.87 g/mol
LogP4.71
Rot. Bonds3

About 5-chloro-2-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]aniline

5-chloro-2-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]aniline (PubChem CID 171706539) has the molecular formula C20H22ClN3 and a molecular weight of 339.87 g/mol. Its IUPAC name is 5-chloro-2-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]aniline.

Molecular Properties

Compound Name5-chloro-2-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]aniline
PubChem CID171706539
Molecular FormulaC20H22ClN3
Molecular Weight339.87 g/mol
Exact Mass339.15
IUPAC Name5-chloro-2-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]aniline
SMILESCN1CCC[C@@H]1Cc1c[nH]c2ccc(-c3ccc(Cl)cc3N)cc12
InChIInChI=1S/C20H22ClN3/c1-24-8-2-3-16(24)9-14-12-23-20-7-4-13(10-18(14)20)17-6-5-15(21)11-19(17)22/h4-7,10-12,16,23H,2-3,8-9,22H2,1H3/t16-/m1/s1
InChIKeyLBCLTNPXHUIPBF-MRXNPFEDSA-N
XLogP4.71
TPSA45.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.87
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-amine
CID 59715791
5-bromo-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole
CID 15521562
5-fluoro-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole
CID 54476619
1-(2,4-dichlorophenyl)-2-[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]ethanone
CID 23003786
5-ethenyl-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole
CID 10220397
5-[(8aR)-1,2,3,5,8,8a-hexahydroindolizin-7-yl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole
CID 15546220
N-methyl-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole-5-sulfonamide
CID 163863896
N-(4-chloro-2-nitrophenyl)-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-amine
CID 70207456
[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]thiourea
CID 19040775
3-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]propanamide
CID 54079951
2-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]ethanesulfonamide
CID 15840027
5-(2-ethylsulfonylethyl)-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole
CID 19970230

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]aniline?
The IUPAC name of 5-chloro-2-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]aniline (CID 171706539) is 5-chloro-2-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]aniline.
What is the SMILES notation for 5-chloro-2-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]aniline?
The canonical SMILES for 5-chloro-2-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]aniline is CN1CCC[C@@H]1Cc1c[nH]c2ccc(-c3ccc(Cl)cc3N)cc12.
What is the InChIKey of 5-chloro-2-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]aniline?
The InChIKey is LBCLTNPXHUIPBF-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H22ClN3/c1-24-8-2-3-16(24)9-14-12-23-20-7-4-13(10-18(14)20)17-6-5-15(21)11-19(17)22/h4-7,10-12,16,23H,2-3,8-9,22H2,1H3/t16-/m1/s1.
What are the key properties of 5-chloro-2-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]aniline?
5-chloro-2-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]aniline has a molecular weight of 339.87 g/mol, XLogP of 4.71, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]aniline is sourced from PubChem (CID 171706539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).