ethyl 2-[(2R)-2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]azetidine-1-carbonyl]pyrrolidin-1-yl]acetate

C25H35N5O3 — CID 70108120

IUPACethyl 2-[(2R)-2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]azetidine-1-carbonyl]pyrrolidin-1-yl]acetate
SMILES[H]/N=C(\N)c1ccc2cc(CCC3CCN3C(=O)[C@H]3CCCN3CC(=O)OCC)n(CC)c2c1
InChIInChI=1S/C25H35N5O3/c1-3-29-20(14-17-7-8-18(24(26)27)15-22(17)29)10-9-19-11-13-30(19)25(32)21-6-5-12-28(21)16-23(31)33-4-2/h7-8,14-15,19,21H,3-6,9-13,16H2,1-2H3,(H3,26,27)/t19?,21-/m1/s1
InChIKeyZNMWLSDXJYTLEM-VGAJERRHSA-N
MW453.59 g/mol
LogP2.51
Rot. Bonds9

About ethyl 2-[(2R)-2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]azetidine-1-carbonyl]pyrrolidin-1-yl]acetate

ethyl 2-[(2R)-2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]azetidine-1-carbonyl]pyrrolidin-1-yl]acetate (PubChem CID 70108120) has the molecular formula C25H35N5O3 and a molecular weight of 453.59 g/mol. Its IUPAC name is ethyl 2-[(2R)-2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]azetidine-1-carbonyl]pyrrolidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2R)-2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]azetidine-1-carbonyl]pyrrolidin-1-yl]acetate
PubChem CID70108120
Molecular FormulaC25H35N5O3
Molecular Weight453.59 g/mol
Exact Mass453.27
IUPAC Nameethyl 2-[(2R)-2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]azetidine-1-carbonyl]pyrrolidin-1-yl]acetate
SMILES[H]/N=C(\N)c1ccc2cc(CCC3CCN3C(=O)[C@H]3CCCN3CC(=O)OCC)n(CC)c2c1
InChIInChI=1S/C25H35N5O3/c1-3-29-20(14-17-7-8-18(24(26)27)15-22(17)29)10-9-19-11-13-30(19)25(32)21-6-5-12-28(21)16-23(31)33-4-2/h7-8,14-15,19,21H,3-6,9-13,16H2,1-2H3,(H3,26,27)/t19?,21-/m1/s1
InChIKeyZNMWLSDXJYTLEM-VGAJERRHSA-N
XLogP2.51
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(2R)-2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]azetidine-1-carbonyl]pyrrolidin-1-yl]acetate?
The IUPAC name of ethyl 2-[(2R)-2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]azetidine-1-carbonyl]pyrrolidin-1-yl]acetate (CID 70108120) is ethyl 2-[(2R)-2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]azetidine-1-carbonyl]pyrrolidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(2R)-2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]azetidine-1-carbonyl]pyrrolidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[(2R)-2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]azetidine-1-carbonyl]pyrrolidin-1-yl]acetate is [H]/N=C(\N)c1ccc2cc(CCC3CCN3C(=O)[C@H]3CCCN3CC(=O)OCC)n(CC)c2c1.
What is the InChIKey of ethyl 2-[(2R)-2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]azetidine-1-carbonyl]pyrrolidin-1-yl]acetate?
The InChIKey is ZNMWLSDXJYTLEM-VGAJERRHSA-N. The full InChI is InChI=1S/C25H35N5O3/c1-3-29-20(14-17-7-8-18(24(26)27)15-22(17)29)10-9-19-11-13-30(19)25(32)21-6-5-12-28(21)16-23(31)33-4-2/h7-8,14-15,19,21H,3-6,9-13,16H2,1-2H3,(H3,26,27)/t19?,21-/m1/s1.
What are the key properties of ethyl 2-[(2R)-2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]azetidine-1-carbonyl]pyrrolidin-1-yl]acetate?
ethyl 2-[(2R)-2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]azetidine-1-carbonyl]pyrrolidin-1-yl]acetate has a molecular weight of 453.59 g/mol, XLogP of 2.51, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R)-2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]azetidine-1-carbonyl]pyrrolidin-1-yl]acetate is sourced from PubChem (CID 70108120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).