(2R)-1-methylsulfonyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pyrrolidine-2-carboxamide

C18H25N3O3S — CID 95502882

IUPAC(2R)-1-methylsulfonyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pyrrolidine-2-carboxamide
SMILESCc1cc(CNC(=O)[C@H]2CCCN2S(C)(=O)=O)c2[nH]c(C)c(C)c2c1
InChIInChI=1S/C18H25N3O3S/c1-11-8-14(17-15(9-11)12(2)13(3)20-17)10-19-18(22)16-6-5-7-21(16)25(4,23)24/h8-9,16,20H,5-7,10H2,1-4H3,(H,19,22)/t16-/m1/s1
InChIKeyZFBZDSDWBSTVMB-MRXNPFEDSA-N
MW363.48 g/mol
LogP2.13
Rot. Bonds4

About (2R)-1-methylsulfonyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pyrrolidine-2-carboxamide

(2R)-1-methylsulfonyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pyrrolidine-2-carboxamide (PubChem CID 95502882) has the molecular formula C18H25N3O3S and a molecular weight of 363.48 g/mol. Its IUPAC name is (2R)-1-methylsulfonyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-methylsulfonyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pyrrolidine-2-carboxamide
PubChem CID95502882
Molecular FormulaC18H25N3O3S
Molecular Weight363.48 g/mol
Exact Mass363.16
IUPAC Name(2R)-1-methylsulfonyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pyrrolidine-2-carboxamide
SMILESCc1cc(CNC(=O)[C@H]2CCCN2S(C)(=O)=O)c2[nH]c(C)c(C)c2c1
InChIInChI=1S/C18H25N3O3S/c1-11-8-14(17-15(9-11)12(2)13(3)20-17)10-19-18(22)16-6-5-7-21(16)25(4,23)24/h8-9,16,20H,5-7,10H2,1-4H3,(H,19,22)/t16-/m1/s1
InChIKeyZFBZDSDWBSTVMB-MRXNPFEDSA-N
XLogP2.13
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-(3,5-dimethylphenyl)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 40853891
1-[(2S)-butan-2-yl]-3-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]urea
CID 95557957
(2S)-N-[(5-methylfuran-2-yl)methyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 39855262
N-[[3-(hydroxymethyl)phenyl]methyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 63311449
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 39892035
2-methyl-5-[[(1-methylsulfonylpiperidine-2-carbonyl)amino]methyl]furan-3-carboxylic acid
CID 119226417
3-N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]piperidine-1,3-dicarboxamide
CID 45251005
N-[(2-methylphenyl)methyl]-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 46517881
(2S)-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 95375103
1-methylsulfonyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 51305841
N-(cyclopropylmethyl)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 47158071
1-methylsulfonyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-2-carboxamide
CID 134039566

Frequently Asked Questions

What is the IUPAC name of (2R)-1-methylsulfonyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-methylsulfonyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pyrrolidine-2-carboxamide (CID 95502882) is (2R)-1-methylsulfonyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-methylsulfonyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-methylsulfonyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pyrrolidine-2-carboxamide is Cc1cc(CNC(=O)[C@H]2CCCN2S(C)(=O)=O)c2[nH]c(C)c(C)c2c1.
What is the InChIKey of (2R)-1-methylsulfonyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is ZFBZDSDWBSTVMB-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H25N3O3S/c1-11-8-14(17-15(9-11)12(2)13(3)20-17)10-19-18(22)16-6-5-7-21(16)25(4,23)24/h8-9,16,20H,5-7,10H2,1-4H3,(H,19,22)/t16-/m1/s1.
What are the key properties of (2R)-1-methylsulfonyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pyrrolidine-2-carboxamide?
(2R)-1-methylsulfonyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 363.48 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-methylsulfonyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 95502882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).