(3S)-4-(2-ethoxyethyl)-3-ethyl-N-(1H-indol-4-yl)piperazine-1-carboxamide

C19H28N4O2 — CID 99581304

IUPAC(3S)-4-(2-ethoxyethyl)-3-ethyl-N-(1H-indol-4-yl)piperazine-1-carboxamide
SMILESCCOCCN1CCN(C(=O)Nc2cccc3[nH]ccc23)C[C@@H]1CC
InChIInChI=1S/C19H28N4O2/c1-3-15-14-23(11-10-22(15)12-13-25-4-2)19(24)21-18-7-5-6-17-16(18)8-9-20-17/h5-9,15,20H,3-4,10-14H2,1-2H3,(H,21,24)/t15-/m0/s1
InChIKeyPQPQBELPOHMCQW-HNNXBMFYSA-N
MW344.46 g/mol
LogP3.13
Rot. Bonds6

About (3S)-4-(2-ethoxyethyl)-3-ethyl-N-(1H-indol-4-yl)piperazine-1-carboxamide

(3S)-4-(2-ethoxyethyl)-3-ethyl-N-(1H-indol-4-yl)piperazine-1-carboxamide (PubChem CID 99581304) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is (3S)-4-(2-ethoxyethyl)-3-ethyl-N-(1H-indol-4-yl)piperazine-1-carboxamide.

Molecular Properties

Compound Name(3S)-4-(2-ethoxyethyl)-3-ethyl-N-(1H-indol-4-yl)piperazine-1-carboxamide
PubChem CID99581304
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC Name(3S)-4-(2-ethoxyethyl)-3-ethyl-N-(1H-indol-4-yl)piperazine-1-carboxamide
SMILESCCOCCN1CCN(C(=O)Nc2cccc3[nH]ccc23)C[C@@H]1CC
InChIInChI=1S/C19H28N4O2/c1-3-15-14-23(11-10-22(15)12-13-25-4-2)19(24)21-18-7-5-6-17-16(18)8-9-20-17/h5-9,15,20H,3-4,10-14H2,1-2H3,(H,21,24)/t15-/m0/s1
InChIKeyPQPQBELPOHMCQW-HNNXBMFYSA-N
XLogP3.13
TPSA60.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-(2-ethoxyethyl)-3-ethyl-N-(1H-indol-4-yl)piperazine-1-carboxamide?
The IUPAC name of (3S)-4-(2-ethoxyethyl)-3-ethyl-N-(1H-indol-4-yl)piperazine-1-carboxamide (CID 99581304) is (3S)-4-(2-ethoxyethyl)-3-ethyl-N-(1H-indol-4-yl)piperazine-1-carboxamide.
What is the SMILES notation for (3S)-4-(2-ethoxyethyl)-3-ethyl-N-(1H-indol-4-yl)piperazine-1-carboxamide?
The canonical SMILES for (3S)-4-(2-ethoxyethyl)-3-ethyl-N-(1H-indol-4-yl)piperazine-1-carboxamide is CCOCCN1CCN(C(=O)Nc2cccc3[nH]ccc23)C[C@@H]1CC.
What is the InChIKey of (3S)-4-(2-ethoxyethyl)-3-ethyl-N-(1H-indol-4-yl)piperazine-1-carboxamide?
The InChIKey is PQPQBELPOHMCQW-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H28N4O2/c1-3-15-14-23(11-10-22(15)12-13-25-4-2)19(24)21-18-7-5-6-17-16(18)8-9-20-17/h5-9,15,20H,3-4,10-14H2,1-2H3,(H,21,24)/t15-/m0/s1.
What are the key properties of (3S)-4-(2-ethoxyethyl)-3-ethyl-N-(1H-indol-4-yl)piperazine-1-carboxamide?
(3S)-4-(2-ethoxyethyl)-3-ethyl-N-(1H-indol-4-yl)piperazine-1-carboxamide has a molecular weight of 344.46 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(2-ethoxyethyl)-3-ethyl-N-(1H-indol-4-yl)piperazine-1-carboxamide is sourced from PubChem (CID 99581304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).