1-[4,5-dihydro-1H-imidazol-2-yl-[(2-pyridin-3-yl-1H-indol-3-yl)methyl]amino]butan-2-ol;hydroiodide

C21H26IN5O — CID 21153715

IUPAC1-[4,5-dihydro-1H-imidazol-2-yl-[(2-pyridin-3-yl-1H-indol-3-yl)methyl]amino]butan-2-ol;hydroiodide
SMILESCCC(O)CN(Cc1c(-c2cccnc2)[nH]c2ccccc12)C1=NCCN1.I
InChIInChI=1S/C21H25N5O.HI/c1-2-16(27)13-26(21-23-10-11-24-21)14-18-17-7-3-4-8-19(17)25-20(18)15-6-5-9-22-12-15;/h3-9,12,16,25,27H,2,10-11,13-14H2,1H3,(H,23,24);1H
InChIKeyVPNFDHVVJAZTTC-UHFFFAOYSA-N
MW491.38 g/mol
LogP3.38
Rot. Bonds6

About 1-[4,5-dihydro-1H-imidazol-2-yl-[(2-pyridin-3-yl-1H-indol-3-yl)methyl]amino]butan-2-ol;hydroiodide

1-[4,5-dihydro-1H-imidazol-2-yl-[(2-pyridin-3-yl-1H-indol-3-yl)methyl]amino]butan-2-ol;hydroiodide (PubChem CID 21153715) has the molecular formula C21H26IN5O and a molecular weight of 491.38 g/mol. Its IUPAC name is 1-[4,5-dihydro-1H-imidazol-2-yl-[(2-pyridin-3-yl-1H-indol-3-yl)methyl]amino]butan-2-ol;hydroiodide.

Molecular Properties

Compound Name1-[4,5-dihydro-1H-imidazol-2-yl-[(2-pyridin-3-yl-1H-indol-3-yl)methyl]amino]butan-2-ol;hydroiodide
PubChem CID21153715
Molecular FormulaC21H26IN5O
Molecular Weight491.38 g/mol
Exact Mass491.12
IUPAC Name1-[4,5-dihydro-1H-imidazol-2-yl-[(2-pyridin-3-yl-1H-indol-3-yl)methyl]amino]butan-2-ol;hydroiodide
SMILESCCC(O)CN(Cc1c(-c2cccnc2)[nH]c2ccccc12)C1=NCCN1.I
InChIInChI=1S/C21H25N5O.HI/c1-2-16(27)13-26(21-23-10-11-24-21)14-18-17-7-3-4-8-19(17)25-20(18)15-6-5-9-22-12-15;/h3-9,12,16,25,27H,2,10-11,13-14H2,1H3,(H,23,24);1H
InChIKeyVPNFDHVVJAZTTC-UHFFFAOYSA-N
XLogP3.38
TPSA76.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.38
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4,5-dihydro-1H-imidazol-2-yl-[(2-pyridin-3-yl-1H-indol-3-yl)methyl]amino]butan-2-ol;hydroiodide?
The IUPAC name of 1-[4,5-dihydro-1H-imidazol-2-yl-[(2-pyridin-3-yl-1H-indol-3-yl)methyl]amino]butan-2-ol;hydroiodide (CID 21153715) is 1-[4,5-dihydro-1H-imidazol-2-yl-[(2-pyridin-3-yl-1H-indol-3-yl)methyl]amino]butan-2-ol;hydroiodide.
What is the SMILES notation for 1-[4,5-dihydro-1H-imidazol-2-yl-[(2-pyridin-3-yl-1H-indol-3-yl)methyl]amino]butan-2-ol;hydroiodide?
The canonical SMILES for 1-[4,5-dihydro-1H-imidazol-2-yl-[(2-pyridin-3-yl-1H-indol-3-yl)methyl]amino]butan-2-ol;hydroiodide is CCC(O)CN(Cc1c(-c2cccnc2)[nH]c2ccccc12)C1=NCCN1.I.
What is the InChIKey of 1-[4,5-dihydro-1H-imidazol-2-yl-[(2-pyridin-3-yl-1H-indol-3-yl)methyl]amino]butan-2-ol;hydroiodide?
The InChIKey is VPNFDHVVJAZTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O.HI/c1-2-16(27)13-26(21-23-10-11-24-21)14-18-17-7-3-4-8-19(17)25-20(18)15-6-5-9-22-12-15;/h3-9,12,16,25,27H,2,10-11,13-14H2,1H3,(H,23,24);1H.
What are the key properties of 1-[4,5-dihydro-1H-imidazol-2-yl-[(2-pyridin-3-yl-1H-indol-3-yl)methyl]amino]butan-2-ol;hydroiodide?
1-[4,5-dihydro-1H-imidazol-2-yl-[(2-pyridin-3-yl-1H-indol-3-yl)methyl]amino]butan-2-ol;hydroiodide has a molecular weight of 491.38 g/mol, XLogP of 3.38, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,5-dihydro-1H-imidazol-2-yl-[(2-pyridin-3-yl-1H-indol-3-yl)methyl]amino]butan-2-ol;hydroiodide is sourced from PubChem (CID 21153715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).