[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(1-methylindol-4-yl)methanone

C21H20N4O — CID 75490249

IUPAC[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(1-methylindol-4-yl)methanone
SMILESCn1ccc2c(C(=O)N3CCC[C@H]3c3nc4ccccc4[nH]3)cccc21
InChIInChI=1S/C21H20N4O/c1-24-13-11-14-15(6-4-9-18(14)24)21(26)25-12-5-10-19(25)20-22-16-7-2-3-8-17(16)23-20/h2-4,6-9,11,13,19H,5,10,12H2,1H3,(H,22,23)/t19-/m0/s1
InChIKeyTWSLBFWIEFHJPZ-IBGZPJMESA-N
MW344.42 g/mol
LogP4.03
Rot. Bonds2

About [(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(1-methylindol-4-yl)methanone

[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(1-methylindol-4-yl)methanone (PubChem CID 75490249) has the molecular formula C21H20N4O and a molecular weight of 344.42 g/mol. Its IUPAC name is [(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(1-methylindol-4-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(1-methylindol-4-yl)methanone
PubChem CID75490249
Molecular FormulaC21H20N4O
Molecular Weight344.42 g/mol
Exact Mass344.16
IUPAC Name[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(1-methylindol-4-yl)methanone
SMILESCn1ccc2c(C(=O)N3CCC[C@H]3c3nc4ccccc4[nH]3)cccc21
InChIInChI=1S/C21H20N4O/c1-24-13-11-14-15(6-4-9-18(14)24)21(26)25-12-5-10-19(25)20-22-16-7-2-3-8-17(16)23-20/h2-4,6-9,11,13,19H,5,10,12H2,1H3,(H,22,23)/t19-/m0/s1
InChIKeyTWSLBFWIEFHJPZ-IBGZPJMESA-N
XLogP4.03
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(1-methylindol-4-yl)methanone?
The IUPAC name of [(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(1-methylindol-4-yl)methanone (CID 75490249) is [(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(1-methylindol-4-yl)methanone.
What is the SMILES notation for [(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(1-methylindol-4-yl)methanone?
The canonical SMILES for [(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(1-methylindol-4-yl)methanone is Cn1ccc2c(C(=O)N3CCC[C@H]3c3nc4ccccc4[nH]3)cccc21.
What is the InChIKey of [(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(1-methylindol-4-yl)methanone?
The InChIKey is TWSLBFWIEFHJPZ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H20N4O/c1-24-13-11-14-15(6-4-9-18(14)24)21(26)25-12-5-10-19(25)20-22-16-7-2-3-8-17(16)23-20/h2-4,6-9,11,13,19H,5,10,12H2,1H3,(H,22,23)/t19-/m0/s1.
What are the key properties of [(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(1-methylindol-4-yl)methanone?
[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(1-methylindol-4-yl)methanone has a molecular weight of 344.42 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(1-methylindol-4-yl)methanone is sourced from PubChem (CID 75490249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).