(3S,4S)-1-(1H-indole-4-carbonyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide

C17H18N6O2 — CID 110197910

IUPAC(3S,4S)-1-(1H-indole-4-carbonyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide
SMILESCc1nc([C@@H]2CN(C(=O)c3cccc4[nH]ccc34)C[C@H]2C(N)=O)n[nH]1
InChIInChI=1S/C17H18N6O2/c1-9-20-16(22-21-9)13-8-23(7-12(13)15(18)24)17(25)11-3-2-4-14-10(11)5-6-19-14/h2-6,12-13,19H,7-8H2,1H3,(H2,18,24)(H,20,21,22)/t12-,13-/m1/s1
InChIKeyJMCAUKNUALMLRX-CHWSQXEVSA-N
MW338.37 g/mol
LogP0.94
Rot. Bonds3

About (3S,4S)-1-(1H-indole-4-carbonyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide

(3S,4S)-1-(1H-indole-4-carbonyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide (PubChem CID 110197910) has the molecular formula C17H18N6O2 and a molecular weight of 338.37 g/mol. Its IUPAC name is (3S,4S)-1-(1H-indole-4-carbonyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-(1H-indole-4-carbonyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide
PubChem CID110197910
Molecular FormulaC17H18N6O2
Molecular Weight338.37 g/mol
Exact Mass338.15
IUPAC Name(3S,4S)-1-(1H-indole-4-carbonyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide
SMILESCc1nc([C@@H]2CN(C(=O)c3cccc4[nH]ccc34)C[C@H]2C(N)=O)n[nH]1
InChIInChI=1S/C17H18N6O2/c1-9-20-16(22-21-9)13-8-23(7-12(13)15(18)24)17(25)11-3-2-4-14-10(11)5-6-19-14/h2-6,12-13,19H,7-8H2,1H3,(H2,18,24)(H,20,21,22)/t12-,13-/m1/s1
InChIKeyJMCAUKNUALMLRX-CHWSQXEVSA-N
XLogP0.94
TPSA120.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3-aminoazetidin-1-yl)-(1H-indol-4-yl)methanone
CID 65245171
[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-(1H-indol-4-yl)methanone
CID 110203307
azepan-1-yl(1H-indol-4-yl)methanone
CID 43582350
[3-(1-aminoethyl)pyrrolidin-1-yl]-(1H-indol-4-yl)methanone
CID 103975888
1H-indol-4-yl-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62968875
[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-(1H-indol-4-yl)methanone
CID 128985093
(4-amino-3,5-dimethylpyrazol-1-yl)-(1H-indol-4-yl)methanone
CID 112525294
(2-ethylmorpholin-4-yl)-(1H-indol-4-yl)methanone
CID 43582924
4-[[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1H-indole
CID 129374249
1H-indol-4-yl-(2-methylpiperidin-1-yl)methanone
CID 43582305
1H-indol-4-yl-(3-pyrazol-1-ylpyrrolidin-1-yl)methanone
CID 126946391
[(3R)-3-[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-(1H-indol-4-yl)methanone
CID 124892725

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(1H-indole-4-carbonyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-(1H-indole-4-carbonyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide (CID 110197910) is (3S,4S)-1-(1H-indole-4-carbonyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-(1H-indole-4-carbonyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-(1H-indole-4-carbonyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide is Cc1nc([C@@H]2CN(C(=O)c3cccc4[nH]ccc34)C[C@H]2C(N)=O)n[nH]1.
What is the InChIKey of (3S,4S)-1-(1H-indole-4-carbonyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide?
The InChIKey is JMCAUKNUALMLRX-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H18N6O2/c1-9-20-16(22-21-9)13-8-23(7-12(13)15(18)24)17(25)11-3-2-4-14-10(11)5-6-19-14/h2-6,12-13,19H,7-8H2,1H3,(H2,18,24)(H,20,21,22)/t12-,13-/m1/s1.
What are the key properties of (3S,4S)-1-(1H-indole-4-carbonyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide?
(3S,4S)-1-(1H-indole-4-carbonyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide has a molecular weight of 338.37 g/mol, XLogP of 0.94, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(1H-indole-4-carbonyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 110197910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).