3-[5-[(3-aminopyrrolidin-1-yl)methyl]-1H-indol-2-yl]-1H-indazole-6-carbonitrile

C21H20N6 — CID 135468045

IUPAC3-[5-[(3-aminopyrrolidin-1-yl)methyl]-1H-indol-2-yl]-1H-indazole-6-carbonitrile
SMILESN#Cc1ccc2c(-c3cc4cc(CN5CCC(N)C5)ccc4[nH]3)n[nH]c2c1
InChIInChI=1S/C21H20N6/c22-10-13-1-3-17-19(8-13)25-26-21(17)20-9-15-7-14(2-4-18(15)24-20)11-27-6-5-16(23)12-27/h1-4,7-9,16,24H,5-6,11-12,23H2,(H,25,26)
InChIKeyJMVSJNQHORNVQG-UHFFFAOYSA-N
MW356.43 g/mol
LogP3.12
Rot. Bonds3

About 3-[5-[(3-aminopyrrolidin-1-yl)methyl]-1H-indol-2-yl]-1H-indazole-6-carbonitrile

3-[5-[(3-aminopyrrolidin-1-yl)methyl]-1H-indol-2-yl]-1H-indazole-6-carbonitrile (PubChem CID 135468045) has the molecular formula C21H20N6 and a molecular weight of 356.43 g/mol. Its IUPAC name is 3-[5-[(3-aminopyrrolidin-1-yl)methyl]-1H-indol-2-yl]-1H-indazole-6-carbonitrile.

Molecular Properties

Compound Name3-[5-[(3-aminopyrrolidin-1-yl)methyl]-1H-indol-2-yl]-1H-indazole-6-carbonitrile
PubChem CID135468045
Molecular FormulaC21H20N6
Molecular Weight356.43 g/mol
Exact Mass356.17
IUPAC Name3-[5-[(3-aminopyrrolidin-1-yl)methyl]-1H-indol-2-yl]-1H-indazole-6-carbonitrile
SMILESN#Cc1ccc2c(-c3cc4cc(CN5CCC(N)C5)ccc4[nH]3)n[nH]c2c1
InChIInChI=1S/C21H20N6/c22-10-13-1-3-17-19(8-13)25-26-21(17)20-9-15-7-14(2-4-18(15)24-20)11-27-6-5-16(23)12-27/h1-4,7-9,16,24H,5-6,11-12,23H2,(H,25,26)
InChIKeyJMVSJNQHORNVQG-UHFFFAOYSA-N
XLogP3.12
TPSA97.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-[(3-aminopyrrolidin-1-yl)methyl]-1H-indol-2-yl]-1H-quinolin-2-one
CID 22668304
4-[[2-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1H-indazol-3-yl]-1H-indol-5-yl]methyl]morpholine
CID 135461250
4-[[(3S)-3-aminopiperidin-1-yl]methyl]benzonitrile
CID 24904949
3-[4-[[(1-methylpiperidin-4-yl)methylamino]methyl]-1H-indol-2-yl]-1H-indazole-6-carbonitrile
CID 135466530
5-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-2-fluorobenzonitrile
CID 107883133
1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-amine
CID 11382802
4-[(3-aminopyrrolidin-1-yl)methyl]-2-methoxybenzonitrile
CID 106792748
3-[4-[(2-morpholin-4-ylethylamino)methyl]-1H-indol-2-yl]-1H-indazole-6-carbonitrile
CID 135489341
4-[[2-(5-pyrazin-2-yl-1H-indazol-3-yl)-1H-indol-5-yl]methyl]morpholine
CID 170984757
1-[[2-(5-ethynyl-4-methyl-1H-pyrazol-3-yl)-1H-indol-5-yl]methyl]-4-methyl-1,4-diazepan-5-one
CID 142221993
4-[8-[3-[(3-aminopyrrolidin-1-yl)methyl]phenyl]-5-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzonitrile
CID 118644013
3-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-1H-indol-2-yl]-1H-quinolin-2-one
CID 22668265

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3-aminopyrrolidin-1-yl)methyl]-1H-indol-2-yl]-1H-indazole-6-carbonitrile?
The IUPAC name of 3-[5-[(3-aminopyrrolidin-1-yl)methyl]-1H-indol-2-yl]-1H-indazole-6-carbonitrile (CID 135468045) is 3-[5-[(3-aminopyrrolidin-1-yl)methyl]-1H-indol-2-yl]-1H-indazole-6-carbonitrile.
What is the SMILES notation for 3-[5-[(3-aminopyrrolidin-1-yl)methyl]-1H-indol-2-yl]-1H-indazole-6-carbonitrile?
The canonical SMILES for 3-[5-[(3-aminopyrrolidin-1-yl)methyl]-1H-indol-2-yl]-1H-indazole-6-carbonitrile is N#Cc1ccc2c(-c3cc4cc(CN5CCC(N)C5)ccc4[nH]3)n[nH]c2c1.
What is the InChIKey of 3-[5-[(3-aminopyrrolidin-1-yl)methyl]-1H-indol-2-yl]-1H-indazole-6-carbonitrile?
The InChIKey is JMVSJNQHORNVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6/c22-10-13-1-3-17-19(8-13)25-26-21(17)20-9-15-7-14(2-4-18(15)24-20)11-27-6-5-16(23)12-27/h1-4,7-9,16,24H,5-6,11-12,23H2,(H,25,26).
What are the key properties of 3-[5-[(3-aminopyrrolidin-1-yl)methyl]-1H-indol-2-yl]-1H-indazole-6-carbonitrile?
3-[5-[(3-aminopyrrolidin-1-yl)methyl]-1H-indol-2-yl]-1H-indazole-6-carbonitrile has a molecular weight of 356.43 g/mol, XLogP of 3.12, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3-aminopyrrolidin-1-yl)methyl]-1H-indol-2-yl]-1H-indazole-6-carbonitrile is sourced from PubChem (CID 135468045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).