(2S)-1-(3,5-dimethylpyrazol-1-yl)-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]propan-2-amine

C20H28N4 — CID 42453597

IUPAC(2S)-1-(3,5-dimethylpyrazol-1-yl)-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]propan-2-amine
SMILESCCc1[nH]c2ccc(CN[C@@H](C)Cn3nc(C)cc3C)cc2c1C
InChIInChI=1S/C20H28N4/c1-6-19-16(5)18-10-17(7-8-20(18)22-19)11-21-14(3)12-24-15(4)9-13(2)23-24/h7-10,14,21-22H,6,11-12H2,1-5H3/t14-/m0/s1
InChIKeyKLYTVZUDSOXNSK-AWEZNQCLSA-N
MW324.47 g/mol
LogP4.03
Rot. Bonds6

About (2S)-1-(3,5-dimethylpyrazol-1-yl)-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]propan-2-amine

(2S)-1-(3,5-dimethylpyrazol-1-yl)-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]propan-2-amine (PubChem CID 42453597) has the molecular formula C20H28N4 and a molecular weight of 324.47 g/mol. Its IUPAC name is (2S)-1-(3,5-dimethylpyrazol-1-yl)-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]propan-2-amine.

Molecular Properties

Compound Name(2S)-1-(3,5-dimethylpyrazol-1-yl)-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]propan-2-amine
PubChem CID42453597
Molecular FormulaC20H28N4
Molecular Weight324.47 g/mol
Exact Mass324.23
IUPAC Name(2S)-1-(3,5-dimethylpyrazol-1-yl)-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]propan-2-amine
SMILESCCc1[nH]c2ccc(CN[C@@H](C)Cn3nc(C)cc3C)cc2c1C
InChIInChI=1S/C20H28N4/c1-6-19-16(5)18-10-17(7-8-20(18)22-19)11-21-14(3)12-24-15(4)9-13(2)23-24/h7-10,14,21-22H,6,11-12H2,1-5H3/t14-/m0/s1
InChIKeyKLYTVZUDSOXNSK-AWEZNQCLSA-N
XLogP4.03
TPSA45.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 54.03
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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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,5-dimethylpyrazol-1-yl)-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]propan-2-amine?
The IUPAC name of (2S)-1-(3,5-dimethylpyrazol-1-yl)-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]propan-2-amine (CID 42453597) is (2S)-1-(3,5-dimethylpyrazol-1-yl)-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]propan-2-amine.
What is the SMILES notation for (2S)-1-(3,5-dimethylpyrazol-1-yl)-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]propan-2-amine?
The canonical SMILES for (2S)-1-(3,5-dimethylpyrazol-1-yl)-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]propan-2-amine is CCc1[nH]c2ccc(CN[C@@H](C)Cn3nc(C)cc3C)cc2c1C.
What is the InChIKey of (2S)-1-(3,5-dimethylpyrazol-1-yl)-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]propan-2-amine?
The InChIKey is KLYTVZUDSOXNSK-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H28N4/c1-6-19-16(5)18-10-17(7-8-20(18)22-19)11-21-14(3)12-24-15(4)9-13(2)23-24/h7-10,14,21-22H,6,11-12H2,1-5H3/t14-/m0/s1.
What are the key properties of (2S)-1-(3,5-dimethylpyrazol-1-yl)-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]propan-2-amine?
(2S)-1-(3,5-dimethylpyrazol-1-yl)-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]propan-2-amine has a molecular weight of 324.47 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,5-dimethylpyrazol-1-yl)-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]propan-2-amine is sourced from PubChem (CID 42453597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).