3-(5-carbamimidoyl-1-methylindol-2-yl)-2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride

C25H31Cl2N5O3 — CID 139614548

IUPAC3-(5-carbamimidoyl-1-methylindol-2-yl)-2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc2c(c1)cc(CC(C(=O)O)c1ccc(O[C@H]3CCN(/C(C)=N/[H])C3)cc1)n2C
InChIInChI=1S/C25H29N5O3.2ClH/c1-15(26)30-10-9-21(14-30)33-20-6-3-16(4-7-20)22(25(31)32)13-19-12-18-11-17(24(27)28)5-8-23(18)29(19)2;;/h3-8,11-12,21-22,26H,9-10,13-14H2,1-2H3,(H3,27,28)(H,31,32);2*1H/b26-15+;;/t21-,22?;;/m0../s1
InChIKeyYHZNORMDULKJRG-XHKYXSRSSA-N
MW520.46 g/mol
LogP4.17
Rot. Bonds7

About 3-(5-carbamimidoyl-1-methylindol-2-yl)-2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride

3-(5-carbamimidoyl-1-methylindol-2-yl)-2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride (PubChem CID 139614548) has the molecular formula C25H31Cl2N5O3 and a molecular weight of 520.46 g/mol. Its IUPAC name is 3-(5-carbamimidoyl-1-methylindol-2-yl)-2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride.

Molecular Properties

Compound Name3-(5-carbamimidoyl-1-methylindol-2-yl)-2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride
PubChem CID139614548
Molecular FormulaC25H31Cl2N5O3
Molecular Weight520.46 g/mol
Exact Mass519.18
IUPAC Name3-(5-carbamimidoyl-1-methylindol-2-yl)-2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc2c(c1)cc(CC(C(=O)O)c1ccc(O[C@H]3CCN(/C(C)=N/[H])C3)cc1)n2C
InChIInChI=1S/C25H29N5O3.2ClH/c1-15(26)30-10-9-21(14-30)33-20-6-3-16(4-7-20)22(25(31)32)13-19-12-18-11-17(24(27)28)5-8-23(18)29(19)2;;/h3-8,11-12,21-22,26H,9-10,13-14H2,1-2H3,(H3,27,28)(H,31,32);2*1H/b26-15+;;/t21-,22?;;/m0../s1
InChIKeyYHZNORMDULKJRG-XHKYXSRSSA-N
XLogP4.17
TPSA128.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.46
LogP ≤ 54.17
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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Frequently Asked Questions

What is the IUPAC name of 3-(5-carbamimidoyl-1-methylindol-2-yl)-2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride?
The IUPAC name of 3-(5-carbamimidoyl-1-methylindol-2-yl)-2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride (CID 139614548) is 3-(5-carbamimidoyl-1-methylindol-2-yl)-2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride.
What is the SMILES notation for 3-(5-carbamimidoyl-1-methylindol-2-yl)-2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride?
The canonical SMILES for 3-(5-carbamimidoyl-1-methylindol-2-yl)-2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccc2c(c1)cc(CC(C(=O)O)c1ccc(O[C@H]3CCN(/C(C)=N/[H])C3)cc1)n2C.
What is the InChIKey of 3-(5-carbamimidoyl-1-methylindol-2-yl)-2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride?
The InChIKey is YHZNORMDULKJRG-XHKYXSRSSA-N. The full InChI is InChI=1S/C25H29N5O3.2ClH/c1-15(26)30-10-9-21(14-30)33-20-6-3-16(4-7-20)22(25(31)32)13-19-12-18-11-17(24(27)28)5-8-23(18)29(19)2;;/h3-8,11-12,21-22,26H,9-10,13-14H2,1-2H3,(H3,27,28)(H,31,32);2*1H/b26-15+;;/t21-,22?;;/m0../s1.
What are the key properties of 3-(5-carbamimidoyl-1-methylindol-2-yl)-2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride?
3-(5-carbamimidoyl-1-methylindol-2-yl)-2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride has a molecular weight of 520.46 g/mol, XLogP of 4.17, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-carbamimidoyl-1-methylindol-2-yl)-2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride is sourced from PubChem (CID 139614548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).