3-(6-carbamimidoyl-1-ethylindol-2-yl)-2-[4-[(3R)-pyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride

C24H30Cl2N4O3 — CID 70075776

IUPAC3-(6-carbamimidoyl-1-ethylindol-2-yl)-2-[4-[(3R)-pyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc2cc(CC(C(=O)O)c3ccc(O[C@@H]4CCNC4)cc3)n(CC)c2c1
InChIInChI=1S/C24H28N4O3.2ClH/c1-2-28-18(11-16-3-4-17(23(25)26)12-22(16)28)13-21(24(29)30)15-5-7-19(8-6-15)31-20-9-10-27-14-20;;/h3-8,11-12,20-21,27H,2,9-10,13-14H2,1H3,(H3,25,26)(H,29,30);2*1H/t20-,21?;;/m1../s1
InChIKeyLYBHQLNSEZNQCH-MNXZOPJNSA-N
MW493.44 g/mol
LogP3.94
Rot. Bonds8

About 3-(6-carbamimidoyl-1-ethylindol-2-yl)-2-[4-[(3R)-pyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride

3-(6-carbamimidoyl-1-ethylindol-2-yl)-2-[4-[(3R)-pyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride (PubChem CID 70075776) has the molecular formula C24H30Cl2N4O3 and a molecular weight of 493.44 g/mol. Its IUPAC name is 3-(6-carbamimidoyl-1-ethylindol-2-yl)-2-[4-[(3R)-pyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride.

Molecular Properties

Compound Name3-(6-carbamimidoyl-1-ethylindol-2-yl)-2-[4-[(3R)-pyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride
PubChem CID70075776
Molecular FormulaC24H30Cl2N4O3
Molecular Weight493.44 g/mol
Exact Mass492.17
IUPAC Name3-(6-carbamimidoyl-1-ethylindol-2-yl)-2-[4-[(3R)-pyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc2cc(CC(C(=O)O)c3ccc(O[C@@H]4CCNC4)cc3)n(CC)c2c1
InChIInChI=1S/C24H28N4O3.2ClH/c1-2-28-18(11-16-3-4-17(23(25)26)12-22(16)28)13-21(24(29)30)15-5-7-19(8-6-15)31-20-9-10-27-14-20;;/h3-8,11-12,20-21,27H,2,9-10,13-14H2,1H3,(H3,25,26)(H,29,30);2*1H/t20-,21?;;/m1../s1
InChIKeyLYBHQLNSEZNQCH-MNXZOPJNSA-N
XLogP3.94
TPSA113.36 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.44
LogP ≤ 53.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(6-carbamimidoyl-1-ethylindol-2-yl)-2-[4-[(3R)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride
CID 70074244
3-(5-carbamimidoyl-1H-indol-2-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride
CID 70074702
3-(5-carbamimidoyl-1H-indol-2-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid
CID 57213857
3-(5-carbamimidoyl-2-benzofuran-1-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride
CID 70072527
3-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid
CID 57007860
3-(5-carbamimidoyl-2-benzofuran-1-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid
CID 70072528
ethyl 3-(6-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate;dihydrochloride
CID 70104374
2-(5-carbamimidoyl-1-benzofuran-2-yl)-3-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride
CID 70072969
3-(5-carbamimidoyl-1-methylindol-2-yl)-2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride
CID 139614548
ethyl 3-(6-carbamimidoyl-1-benzofuran-3-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate
CID 70074126
3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(1-propanimidoylpiperidin-4-yl)oxyphenyl]propanoic acid
CID 139614547
(2S)-3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propanoic acid;pentahydrate;hydrochloride
CID 162304582

Frequently Asked Questions

What is the IUPAC name of 3-(6-carbamimidoyl-1-ethylindol-2-yl)-2-[4-[(3R)-pyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride?
The IUPAC name of 3-(6-carbamimidoyl-1-ethylindol-2-yl)-2-[4-[(3R)-pyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride (CID 70075776) is 3-(6-carbamimidoyl-1-ethylindol-2-yl)-2-[4-[(3R)-pyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride.
What is the SMILES notation for 3-(6-carbamimidoyl-1-ethylindol-2-yl)-2-[4-[(3R)-pyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride?
The canonical SMILES for 3-(6-carbamimidoyl-1-ethylindol-2-yl)-2-[4-[(3R)-pyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccc2cc(CC(C(=O)O)c3ccc(O[C@@H]4CCNC4)cc3)n(CC)c2c1.
What is the InChIKey of 3-(6-carbamimidoyl-1-ethylindol-2-yl)-2-[4-[(3R)-pyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride?
The InChIKey is LYBHQLNSEZNQCH-MNXZOPJNSA-N. The full InChI is InChI=1S/C24H28N4O3.2ClH/c1-2-28-18(11-16-3-4-17(23(25)26)12-22(16)28)13-21(24(29)30)15-5-7-19(8-6-15)31-20-9-10-27-14-20;;/h3-8,11-12,20-21,27H,2,9-10,13-14H2,1H3,(H3,25,26)(H,29,30);2*1H/t20-,21?;;/m1../s1.
What are the key properties of 3-(6-carbamimidoyl-1-ethylindol-2-yl)-2-[4-[(3R)-pyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride?
3-(6-carbamimidoyl-1-ethylindol-2-yl)-2-[4-[(3R)-pyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride has a molecular weight of 493.44 g/mol, XLogP of 3.94, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-carbamimidoyl-1-ethylindol-2-yl)-2-[4-[(3R)-pyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride is sourced from PubChem (CID 70075776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).