2-[6-carbamimidoyl-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1H-indol-3-yl]acetic acid;dihydrochloride

C20H21Cl2N5O2 — CID 10388187

IUPAC2-[6-carbamimidoyl-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1H-indol-3-yl]acetic acid;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc2c(CC(=O)O)c(-c3ccc(C4=NCCN4)cc3)[nH]c2c1
InChIInChI=1S/C20H19N5O2.2ClH/c21-19(22)13-5-6-14-15(10-17(26)27)18(25-16(14)9-13)11-1-3-12(4-2-11)20-23-7-8-24-20;;/h1-6,9,25H,7-8,10H2,(H3,21,22)(H,23,24)(H,26,27);2*1H
InChIKeyHFXGCLOAVRKDRM-UHFFFAOYSA-N
MW434.33 g/mol
LogP2.94
Rot. Bonds5

About 2-[6-carbamimidoyl-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1H-indol-3-yl]acetic acid;dihydrochloride

2-[6-carbamimidoyl-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1H-indol-3-yl]acetic acid;dihydrochloride (PubChem CID 10388187) has the molecular formula C20H21Cl2N5O2 and a molecular weight of 434.33 g/mol. Its IUPAC name is 2-[6-carbamimidoyl-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1H-indol-3-yl]acetic acid;dihydrochloride.

Molecular Properties

Compound Name2-[6-carbamimidoyl-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1H-indol-3-yl]acetic acid;dihydrochloride
PubChem CID10388187
Molecular FormulaC20H21Cl2N5O2
Molecular Weight434.33 g/mol
Exact Mass433.11
IUPAC Name2-[6-carbamimidoyl-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1H-indol-3-yl]acetic acid;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc2c(CC(=O)O)c(-c3ccc(C4=NCCN4)cc3)[nH]c2c1
InChIInChI=1S/C20H19N5O2.2ClH/c21-19(22)13-5-6-14-15(10-17(26)27)18(25-16(14)9-13)11-1-3-12(4-2-11)20-23-7-8-24-20;;/h1-6,9,25H,7-8,10H2,(H3,21,22)(H,23,24)(H,26,27);2*1H
InChIKeyHFXGCLOAVRKDRM-UHFFFAOYSA-N
XLogP2.94
TPSA127.35 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.33
LogP ≤ 52.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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 2-[6-carbamimidoyl-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1H-indol-3-yl]acetic acid;dihydrochloride?
The IUPAC name of 2-[6-carbamimidoyl-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1H-indol-3-yl]acetic acid;dihydrochloride (CID 10388187) is 2-[6-carbamimidoyl-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1H-indol-3-yl]acetic acid;dihydrochloride.
What is the SMILES notation for 2-[6-carbamimidoyl-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1H-indol-3-yl]acetic acid;dihydrochloride?
The canonical SMILES for 2-[6-carbamimidoyl-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1H-indol-3-yl]acetic acid;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccc2c(CC(=O)O)c(-c3ccc(C4=NCCN4)cc3)[nH]c2c1.
What is the InChIKey of 2-[6-carbamimidoyl-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1H-indol-3-yl]acetic acid;dihydrochloride?
The InChIKey is HFXGCLOAVRKDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2.2ClH/c21-19(22)13-5-6-14-15(10-17(26)27)18(25-16(14)9-13)11-1-3-12(4-2-11)20-23-7-8-24-20;;/h1-6,9,25H,7-8,10H2,(H3,21,22)(H,23,24)(H,26,27);2*1H.
What are the key properties of 2-[6-carbamimidoyl-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1H-indol-3-yl]acetic acid;dihydrochloride?
2-[6-carbamimidoyl-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1H-indol-3-yl]acetic acid;dihydrochloride has a molecular weight of 434.33 g/mol, XLogP of 2.94, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-carbamimidoyl-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1H-indol-3-yl]acetic acid;dihydrochloride is sourced from PubChem (CID 10388187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).