5-(3-benzylpyrrolidin-3-yl)-2-cyanoindole-1-carboxylic acid

C21H19N3O2 — CID 154157084

IUPAC5-(3-benzylpyrrolidin-3-yl)-2-cyanoindole-1-carboxylic acid
SMILESN#Cc1cc2cc(C3(Cc4ccccc4)CCNC3)ccc2n1C(=O)O
InChIInChI=1S/C21H19N3O2/c22-13-18-11-16-10-17(6-7-19(16)24(18)20(25)26)21(8-9-23-14-21)12-15-4-2-1-3-5-15/h1-7,10-11,23H,8-9,12,14H2,(H,25,26)
InChIKeyZZJDOERDYUZRKR-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.51
Rot. Bonds3

About 5-(3-benzylpyrrolidin-3-yl)-2-cyanoindole-1-carboxylic acid

5-(3-benzylpyrrolidin-3-yl)-2-cyanoindole-1-carboxylic acid (PubChem CID 154157084) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is 5-(3-benzylpyrrolidin-3-yl)-2-cyanoindole-1-carboxylic acid.

Molecular Properties

Compound Name5-(3-benzylpyrrolidin-3-yl)-2-cyanoindole-1-carboxylic acid
PubChem CID154157084
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Name5-(3-benzylpyrrolidin-3-yl)-2-cyanoindole-1-carboxylic acid
SMILESN#Cc1cc2cc(C3(Cc4ccccc4)CCNC3)ccc2n1C(=O)O
InChIInChI=1S/C21H19N3O2/c22-13-18-11-16-10-17(6-7-19(16)24(18)20(25)26)21(8-9-23-14-21)12-15-4-2-1-3-5-15/h1-7,10-11,23H,8-9,12,14H2,(H,25,26)
InChIKeyZZJDOERDYUZRKR-UHFFFAOYSA-N
XLogP3.51
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-benzylpyrrolidin-3-yl)-1-methyl-1H-indole
CID 44230733
5-(3-benzylpyrrolidin-3-yl)-1H-indole-2-carbonitrile
CID 44216880
5-(2'-oxospiro[cyclohexane-1,3'-[3H]indol]-5'-yl)-1-methyl-pyrrole-2-carbonitrile
CID 21986251
5-(3-benzylpyrrolidin-3-yl)-1H-indole-3-carbonitrile
CID 44230877
2-(3-cyano-2-methyl-1H-indol-1-yl)-N-(2-phenylethyl)acetamide
CID 972731
1-benzyl-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)indole-3-carbonitrile
CID 149780724
1-(cyclohexylmethyl)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)indole-3-carbonitrile
CID 149833257
1-[(3-methylphenyl)methyl]-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)indole-3-carbonitrile
CID 152044994
1-[(4-tert-butylphenyl)methyl]-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)indole-3-carbonitrile
CID 152252610
4-(9-Ethylcarbazol-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile
CID 2997614
1-[(1,2-Dimethylindol-5-yl)methyl]-3-phenylurea
CID 3236611
N-[(9-ethylcarbazol-3-yl)methyl]pentan-3-amine;oxalic acid
CID 16192786

Frequently Asked Questions

What is the IUPAC name of 5-(3-benzylpyrrolidin-3-yl)-2-cyanoindole-1-carboxylic acid?
The IUPAC name of 5-(3-benzylpyrrolidin-3-yl)-2-cyanoindole-1-carboxylic acid (CID 154157084) is 5-(3-benzylpyrrolidin-3-yl)-2-cyanoindole-1-carboxylic acid.
What is the SMILES notation for 5-(3-benzylpyrrolidin-3-yl)-2-cyanoindole-1-carboxylic acid?
The canonical SMILES for 5-(3-benzylpyrrolidin-3-yl)-2-cyanoindole-1-carboxylic acid is N#Cc1cc2cc(C3(Cc4ccccc4)CCNC3)ccc2n1C(=O)O.
What is the InChIKey of 5-(3-benzylpyrrolidin-3-yl)-2-cyanoindole-1-carboxylic acid?
The InChIKey is ZZJDOERDYUZRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2/c22-13-18-11-16-10-17(6-7-19(16)24(18)20(25)26)21(8-9-23-14-21)12-15-4-2-1-3-5-15/h1-7,10-11,23H,8-9,12,14H2,(H,25,26).
What are the key properties of 5-(3-benzylpyrrolidin-3-yl)-2-cyanoindole-1-carboxylic acid?
5-(3-benzylpyrrolidin-3-yl)-2-cyanoindole-1-carboxylic acid has a molecular weight of 345.40 g/mol, XLogP of 3.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-benzylpyrrolidin-3-yl)-2-cyanoindole-1-carboxylic acid is sourced from PubChem (CID 154157084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).