ethyl 2-[2-[1-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-2-carbonyl]piperidin-1-yl]acetate

C27H39N5O3 — CID 21251376

IUPACethyl 2-[2-[1-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-2-carbonyl]piperidin-1-yl]acetate
SMILES[H]/N=C(\N)c1ccc2cc(CCN3CCCC3C(=O)C3CCCCN3CC(=O)OCC)n(CC)c2c1
InChIInChI=1S/C27H39N5O3/c1-3-32-21(16-19-10-11-20(27(28)29)17-24(19)32)12-15-30-14-7-9-22(30)26(34)23-8-5-6-13-31(23)18-25(33)35-4-2/h10-11,16-17,22-23H,3-9,12-15,18H2,1-2H3,(H3,28,29)
InChIKeyRTVALKCDPUZQRU-UHFFFAOYSA-N
MW481.64 g/mol
LogP2.94
Rot. Bonds10

About ethyl 2-[2-[1-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-2-carbonyl]piperidin-1-yl]acetate

ethyl 2-[2-[1-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-2-carbonyl]piperidin-1-yl]acetate (PubChem CID 21251376) has the molecular formula C27H39N5O3 and a molecular weight of 481.64 g/mol. Its IUPAC name is ethyl 2-[2-[1-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-2-carbonyl]piperidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[1-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-2-carbonyl]piperidin-1-yl]acetate
PubChem CID21251376
Molecular FormulaC27H39N5O3
Molecular Weight481.64 g/mol
Exact Mass481.31
IUPAC Nameethyl 2-[2-[1-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-2-carbonyl]piperidin-1-yl]acetate
SMILES[H]/N=C(\N)c1ccc2cc(CCN3CCCC3C(=O)C3CCCCN3CC(=O)OCC)n(CC)c2c1
InChIInChI=1S/C27H39N5O3/c1-3-32-21(16-19-10-11-20(27(28)29)17-24(19)32)12-15-30-14-7-9-22(30)26(34)23-8-5-6-13-31(23)18-25(33)35-4-2/h10-11,16-17,22-23H,3-9,12-15,18H2,1-2H3,(H3,28,29)
InChIKeyRTVALKCDPUZQRU-UHFFFAOYSA-N
XLogP2.94
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.64
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[1-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-2-carbonyl]piperidin-1-yl]acetate?
The IUPAC name of ethyl 2-[2-[1-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-2-carbonyl]piperidin-1-yl]acetate (CID 21251376) is ethyl 2-[2-[1-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-2-carbonyl]piperidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[1-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-2-carbonyl]piperidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[2-[1-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-2-carbonyl]piperidin-1-yl]acetate is [H]/N=C(\N)c1ccc2cc(CCN3CCCC3C(=O)C3CCCCN3CC(=O)OCC)n(CC)c2c1.
What is the InChIKey of ethyl 2-[2-[1-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-2-carbonyl]piperidin-1-yl]acetate?
The InChIKey is RTVALKCDPUZQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N5O3/c1-3-32-21(16-19-10-11-20(27(28)29)17-24(19)32)12-15-30-14-7-9-22(30)26(34)23-8-5-6-13-31(23)18-25(33)35-4-2/h10-11,16-17,22-23H,3-9,12-15,18H2,1-2H3,(H3,28,29).
What are the key properties of ethyl 2-[2-[1-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-2-carbonyl]piperidin-1-yl]acetate?
ethyl 2-[2-[1-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-2-carbonyl]piperidin-1-yl]acetate has a molecular weight of 481.64 g/mol, XLogP of 2.94, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[1-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-2-carbonyl]piperidin-1-yl]acetate is sourced from PubChem (CID 21251376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).