3-methyl-2-(4-phenylselanylphenyl)-1-[6-(propan-2-ylamino)hexyl]indol-5-ol

C30H36N2OSe — CID 18984812

IUPAC3-methyl-2-(4-phenylselanylphenyl)-1-[6-(propan-2-ylamino)hexyl]indol-5-ol
SMILESCc1c(-c2ccc([Se]c3ccccc3)cc2)n(CCCCCCNC(C)C)c2ccc(O)cc12
InChIInChI=1S/C30H36N2OSe/c1-22(2)31-19-9-4-5-10-20-32-29-18-15-25(33)21-28(29)23(3)30(32)24-13-16-27(17-14-24)34-26-11-7-6-8-12-26/h6-8,11-18,21-22,31,33H,4-5,9-10,19-20H2,1-3H3
InChIKeyQWVWNWSKSHJHGI-UHFFFAOYSA-N
MW519.59 g/mol
LogP5.54
Rot. Bonds11

About 3-methyl-2-(4-phenylselanylphenyl)-1-[6-(propan-2-ylamino)hexyl]indol-5-ol

3-methyl-2-(4-phenylselanylphenyl)-1-[6-(propan-2-ylamino)hexyl]indol-5-ol (PubChem CID 18984812) has the molecular formula C30H36N2OSe and a molecular weight of 519.59 g/mol. Its IUPAC name is 3-methyl-2-(4-phenylselanylphenyl)-1-[6-(propan-2-ylamino)hexyl]indol-5-ol.

Molecular Properties

Compound Name3-methyl-2-(4-phenylselanylphenyl)-1-[6-(propan-2-ylamino)hexyl]indol-5-ol
PubChem CID18984812
Molecular FormulaC30H36N2OSe
Molecular Weight519.59 g/mol
Exact Mass520.20
IUPAC Name3-methyl-2-(4-phenylselanylphenyl)-1-[6-(propan-2-ylamino)hexyl]indol-5-ol
SMILESCc1c(-c2ccc([Se]c3ccccc3)cc2)n(CCCCCCNC(C)C)c2ccc(O)cc12
InChIInChI=1S/C30H36N2OSe/c1-22(2)31-19-9-4-5-10-20-32-29-18-15-25(33)21-28(29)23(3)30(32)24-13-16-27(17-14-24)34-26-11-7-6-8-12-26/h6-8,11-18,21-22,31,33H,4-5,9-10,19-20H2,1-3H3
InChIKeyQWVWNWSKSHJHGI-UHFFFAOYSA-N
XLogP5.54
TPSA37.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.59
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(4-phenylselanylphenyl)-1-[6-(propan-2-ylamino)hexyl]indol-5-ol?
The IUPAC name of 3-methyl-2-(4-phenylselanylphenyl)-1-[6-(propan-2-ylamino)hexyl]indol-5-ol (CID 18984812) is 3-methyl-2-(4-phenylselanylphenyl)-1-[6-(propan-2-ylamino)hexyl]indol-5-ol.
What is the SMILES notation for 3-methyl-2-(4-phenylselanylphenyl)-1-[6-(propan-2-ylamino)hexyl]indol-5-ol?
The canonical SMILES for 3-methyl-2-(4-phenylselanylphenyl)-1-[6-(propan-2-ylamino)hexyl]indol-5-ol is Cc1c(-c2ccc([Se]c3ccccc3)cc2)n(CCCCCCNC(C)C)c2ccc(O)cc12.
What is the InChIKey of 3-methyl-2-(4-phenylselanylphenyl)-1-[6-(propan-2-ylamino)hexyl]indol-5-ol?
The InChIKey is QWVWNWSKSHJHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2OSe/c1-22(2)31-19-9-4-5-10-20-32-29-18-15-25(33)21-28(29)23(3)30(32)24-13-16-27(17-14-24)34-26-11-7-6-8-12-26/h6-8,11-18,21-22,31,33H,4-5,9-10,19-20H2,1-3H3.
What are the key properties of 3-methyl-2-(4-phenylselanylphenyl)-1-[6-(propan-2-ylamino)hexyl]indol-5-ol?
3-methyl-2-(4-phenylselanylphenyl)-1-[6-(propan-2-ylamino)hexyl]indol-5-ol has a molecular weight of 519.59 g/mol, XLogP of 5.54, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(4-phenylselanylphenyl)-1-[6-(propan-2-ylamino)hexyl]indol-5-ol is sourced from PubChem (CID 18984812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).