1H-indol-2-yl-[5-(4-iodobutoxy)-1H-indol-2-yl]methanone

C21H19IN2O2 — CID 5330540

IUPAC1H-indol-2-yl-[5-(4-iodobutoxy)-1H-indol-2-yl]methanone
SMILESO=C(c1cc2ccccc2[nH]1)c1cc2cc(OCCCCI)ccc2[nH]1
InChIInChI=1S/C21H19IN2O2/c22-9-3-4-10-26-16-7-8-18-15(11-16)13-20(24-18)21(25)19-12-14-5-1-2-6-17(14)23-19/h1-2,5-8,11-13,23-24H,3-4,9-10H2
InChIKeyDWYWLCSGQIEHHB-UHFFFAOYSA-N
MW458.30 g/mol
LogP5.47
Rot. Bonds7

About 1H-indol-2-yl-[5-(4-iodobutoxy)-1H-indol-2-yl]methanone

1H-indol-2-yl-[5-(4-iodobutoxy)-1H-indol-2-yl]methanone (PubChem CID 5330540) has the molecular formula C21H19IN2O2 and a molecular weight of 458.30 g/mol. Its IUPAC name is 1H-indol-2-yl-[5-(4-iodobutoxy)-1H-indol-2-yl]methanone.

Molecular Properties

Compound Name1H-indol-2-yl-[5-(4-iodobutoxy)-1H-indol-2-yl]methanone
PubChem CID5330540
Molecular FormulaC21H19IN2O2
Molecular Weight458.30 g/mol
Exact Mass458.05
IUPAC Name1H-indol-2-yl-[5-(4-iodobutoxy)-1H-indol-2-yl]methanone
SMILESO=C(c1cc2ccccc2[nH]1)c1cc2cc(OCCCCI)ccc2[nH]1
InChIInChI=1S/C21H19IN2O2/c22-9-3-4-10-26-16-7-8-18-15(11-16)13-20(24-18)21(25)19-12-14-5-1-2-6-17(14)23-19/h1-2,5-8,11-13,23-24H,3-4,9-10H2
InChIKeyDWYWLCSGQIEHHB-UHFFFAOYSA-N
XLogP5.47
TPSA57.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.30
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1H-indol-2-yl-[5-(4-iodobutoxy)-1H-indol-2-yl]methanone?
The IUPAC name of 1H-indol-2-yl-[5-(4-iodobutoxy)-1H-indol-2-yl]methanone (CID 5330540) is 1H-indol-2-yl-[5-(4-iodobutoxy)-1H-indol-2-yl]methanone.
What is the SMILES notation for 1H-indol-2-yl-[5-(4-iodobutoxy)-1H-indol-2-yl]methanone?
The canonical SMILES for 1H-indol-2-yl-[5-(4-iodobutoxy)-1H-indol-2-yl]methanone is O=C(c1cc2ccccc2[nH]1)c1cc2cc(OCCCCI)ccc2[nH]1.
What is the InChIKey of 1H-indol-2-yl-[5-(4-iodobutoxy)-1H-indol-2-yl]methanone?
The InChIKey is DWYWLCSGQIEHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19IN2O2/c22-9-3-4-10-26-16-7-8-18-15(11-16)13-20(24-18)21(25)19-12-14-5-1-2-6-17(14)23-19/h1-2,5-8,11-13,23-24H,3-4,9-10H2.
What are the key properties of 1H-indol-2-yl-[5-(4-iodobutoxy)-1H-indol-2-yl]methanone?
1H-indol-2-yl-[5-(4-iodobutoxy)-1H-indol-2-yl]methanone has a molecular weight of 458.30 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indol-2-yl-[5-(4-iodobutoxy)-1H-indol-2-yl]methanone is sourced from PubChem (CID 5330540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).