(4R)-1-tert-butyl-4-[[(3-chloro-1H-indol-2-yl)methyl-methylamino]methyl]pyrrolidin-2-one

C19H26ClN3O — CID 164630577

IUPAC(4R)-1-tert-butyl-4-[[(3-chloro-1H-indol-2-yl)methyl-methylamino]methyl]pyrrolidin-2-one
SMILESCN(Cc1[nH]c2ccccc2c1Cl)C[C@H]1CC(=O)N(C(C)(C)C)C1
InChIInChI=1S/C19H26ClN3O/c1-19(2,3)23-11-13(9-17(23)24)10-22(4)12-16-18(20)14-7-5-6-8-15(14)21-16/h5-8,13,21H,9-12H2,1-4H3/t13-/m1/s1
InChIKeyKRAFHMPLPJIKGR-CYBMUJFWSA-N
MW347.89 g/mol
LogP3.90
Rot. Bonds4

About (4R)-1-tert-butyl-4-[[(3-chloro-1H-indol-2-yl)methyl-methylamino]methyl]pyrrolidin-2-one

(4R)-1-tert-butyl-4-[[(3-chloro-1H-indol-2-yl)methyl-methylamino]methyl]pyrrolidin-2-one (PubChem CID 164630577) has the molecular formula C19H26ClN3O and a molecular weight of 347.89 g/mol. Its IUPAC name is (4R)-1-tert-butyl-4-[[(3-chloro-1H-indol-2-yl)methyl-methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-1-tert-butyl-4-[[(3-chloro-1H-indol-2-yl)methyl-methylamino]methyl]pyrrolidin-2-one
PubChem CID164630577
Molecular FormulaC19H26ClN3O
Molecular Weight347.89 g/mol
Exact Mass347.18
IUPAC Name(4R)-1-tert-butyl-4-[[(3-chloro-1H-indol-2-yl)methyl-methylamino]methyl]pyrrolidin-2-one
SMILESCN(Cc1[nH]c2ccccc2c1Cl)C[C@H]1CC(=O)N(C(C)(C)C)C1
InChIInChI=1S/C19H26ClN3O/c1-19(2,3)23-11-13(9-17(23)24)10-22(4)12-16-18(20)14-7-5-6-8-15(14)21-16/h5-8,13,21H,9-12H2,1-4H3/t13-/m1/s1
InChIKeyKRAFHMPLPJIKGR-CYBMUJFWSA-N
XLogP3.90
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.89
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4R)-1-tert-butyl-4-[[(3-chloro-1H-indol-2-yl)methyl-methylamino]methyl]pyrrolidin-2-one?
The IUPAC name of (4R)-1-tert-butyl-4-[[(3-chloro-1H-indol-2-yl)methyl-methylamino]methyl]pyrrolidin-2-one (CID 164630577) is (4R)-1-tert-butyl-4-[[(3-chloro-1H-indol-2-yl)methyl-methylamino]methyl]pyrrolidin-2-one.
What is the SMILES notation for (4R)-1-tert-butyl-4-[[(3-chloro-1H-indol-2-yl)methyl-methylamino]methyl]pyrrolidin-2-one?
The canonical SMILES for (4R)-1-tert-butyl-4-[[(3-chloro-1H-indol-2-yl)methyl-methylamino]methyl]pyrrolidin-2-one is CN(Cc1[nH]c2ccccc2c1Cl)C[C@H]1CC(=O)N(C(C)(C)C)C1.
What is the InChIKey of (4R)-1-tert-butyl-4-[[(3-chloro-1H-indol-2-yl)methyl-methylamino]methyl]pyrrolidin-2-one?
The InChIKey is KRAFHMPLPJIKGR-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H26ClN3O/c1-19(2,3)23-11-13(9-17(23)24)10-22(4)12-16-18(20)14-7-5-6-8-15(14)21-16/h5-8,13,21H,9-12H2,1-4H3/t13-/m1/s1.
What are the key properties of (4R)-1-tert-butyl-4-[[(3-chloro-1H-indol-2-yl)methyl-methylamino]methyl]pyrrolidin-2-one?
(4R)-1-tert-butyl-4-[[(3-chloro-1H-indol-2-yl)methyl-methylamino]methyl]pyrrolidin-2-one has a molecular weight of 347.89 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-tert-butyl-4-[[(3-chloro-1H-indol-2-yl)methyl-methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 164630577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).