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

C26H33Cl2N5O3 — CID 70074244

IUPAC3-(6-carbamimidoyl-1-ethylindol-2-yl)-2-[4-[(3R)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc2cc(CC(C(=O)O)c3ccc(O[C@@H]4CCN(/C(C)=N/[H])C4)cc3)n(CC)c2c1
InChIInChI=1S/C26H31N5O3.2ClH/c1-3-31-20(12-18-4-5-19(25(28)29)13-24(18)31)14-23(26(32)33)17-6-8-21(9-7-17)34-22-10-11-30(15-22)16(2)27;;/h4-9,12-13,22-23,27H,3,10-11,14-15H2,1-2H3,(H3,28,29)(H,32,33);2*1H/b27-16+;;/t22-,23?;;/m1../s1
InChIKeyIBIWAHSCINNMKW-WKDDLPSUSA-N
MW534.49 g/mol
LogP4.65
Rot. Bonds8

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

3-(6-carbamimidoyl-1-ethylindol-2-yl)-2-[4-[(3R)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride (PubChem CID 70074244) has the molecular formula C26H33Cl2N5O3 and a molecular weight of 534.49 g/mol. Its IUPAC name is 3-(6-carbamimidoyl-1-ethylindol-2-yl)-2-[4-[(3R)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride.

Molecular Properties

Compound Name3-(6-carbamimidoyl-1-ethylindol-2-yl)-2-[4-[(3R)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride
PubChem CID70074244
Molecular FormulaC26H33Cl2N5O3
Molecular Weight534.49 g/mol
Exact Mass533.20
IUPAC Name3-(6-carbamimidoyl-1-ethylindol-2-yl)-2-[4-[(3R)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc2cc(CC(C(=O)O)c3ccc(O[C@@H]4CCN(/C(C)=N/[H])C4)cc3)n(CC)c2c1
InChIInChI=1S/C26H31N5O3.2ClH/c1-3-31-20(12-18-4-5-19(25(28)29)13-24(18)31)14-23(26(32)33)17-6-8-21(9-7-17)34-22-10-11-30(15-22)16(2)27;;/h4-9,12-13,22-23,27H,3,10-11,14-15H2,1-2H3,(H3,28,29)(H,32,33);2*1H/b27-16+;;/t22-,23?;;/m1../s1
InChIKeyIBIWAHSCINNMKW-WKDDLPSUSA-N
XLogP4.65
TPSA128.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.49
LogP ≤ 54.65
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'}

Analyze 3-(6-carbamimidoyl-1-ethylindol-2-yl)-2-[4-[(3R)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(5-carbamimidoyl-1-methylindol-2-yl)-2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride
CID 139614548
3-(6-carbamimidoyl-1-ethylindol-2-yl)-2-[4-[(3R)-pyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride
CID 70075776
(2S)-3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propanoic acid;pentahydrate;hydrochloride
CID 162304582
ethyl 3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propanoate
CID 85082286
3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-[(3R)-1-ethanimidoylpiperidin-3-yl]oxyphenyl]propanoic acid
CID 139614556
(2S)-2-[4-[(3S)-1-benzoylpyrrolidin-3-yl]oxyphenyl]-3-(7-carbamimidoylnaphthalen-2-yl)propanoic acid
CID 139911439
3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(1-propanimidoylpiperidin-4-yl)oxyphenyl]propanoic acid
CID 139614547
2-[4-[(3S)-1-(benzenecarboximidoyl)pyrrolidin-3-yl]oxyphenyl]-3-(7-carbamimidoylnaphthalen-2-yl)propanoic acid
CID 139614510
7-[2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propyl]naphthalene-2-carboximidamide
CID 22944153
3-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[(3S)-1-propanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride
CID 139614565
2-[4-[(3S)-1-(benzenecarboximidoyl)pyrrolidin-3-yl]oxyphenyl]-3-(5-carbamimidoyl-1-benzothiophen-2-yl)propanoic acid;dihydrochloride
CID 70073827
2-[[7-(1-ethanimidoylpiperidin-4-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]methyl]-1-ethylindole-6-carboximidamide
CID 10141105

Frequently Asked Questions

What is the IUPAC name of 3-(6-carbamimidoyl-1-ethylindol-2-yl)-2-[4-[(3R)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride?
The IUPAC name of 3-(6-carbamimidoyl-1-ethylindol-2-yl)-2-[4-[(3R)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride (CID 70074244) is 3-(6-carbamimidoyl-1-ethylindol-2-yl)-2-[4-[(3R)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride.
What is the SMILES notation for 3-(6-carbamimidoyl-1-ethylindol-2-yl)-2-[4-[(3R)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride?
The canonical SMILES for 3-(6-carbamimidoyl-1-ethylindol-2-yl)-2-[4-[(3R)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccc2cc(CC(C(=O)O)c3ccc(O[C@@H]4CCN(/C(C)=N/[H])C4)cc3)n(CC)c2c1.
What is the InChIKey of 3-(6-carbamimidoyl-1-ethylindol-2-yl)-2-[4-[(3R)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride?
The InChIKey is IBIWAHSCINNMKW-WKDDLPSUSA-N. The full InChI is InChI=1S/C26H31N5O3.2ClH/c1-3-31-20(12-18-4-5-19(25(28)29)13-24(18)31)14-23(26(32)33)17-6-8-21(9-7-17)34-22-10-11-30(15-22)16(2)27;;/h4-9,12-13,22-23,27H,3,10-11,14-15H2,1-2H3,(H3,28,29)(H,32,33);2*1H/b27-16+;;/t22-,23?;;/m1../s1.
What are the key properties of 3-(6-carbamimidoyl-1-ethylindol-2-yl)-2-[4-[(3R)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride?
3-(6-carbamimidoyl-1-ethylindol-2-yl)-2-[4-[(3R)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride has a molecular weight of 534.49 g/mol, XLogP of 4.65, 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)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride is sourced from PubChem (CID 70074244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).