[5-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1H-indol-2-yl]-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone

C36H55N5O9 — CID 121356331

IUPAC[5-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1H-indol-2-yl]-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCOCCOCCOCCOCCOCCOCCOCCOc1ccc2[nH]c(C(=O)N3CCN(c4ncccc4NC(C)C)CC3)cc2c1
InChIInChI=1S/C36H55N5O9/c1-29(2)38-33-5-4-8-37-35(33)40-9-11-41(12-10-40)36(42)34-28-30-27-31(6-7-32(30)39-34)50-26-25-49-24-23-48-22-21-47-20-19-46-18-17-45-16-15-44-14-13-43-3/h4-8,27-29,38-39H,9-26H2,1-3H3
InChIKeyVFTGWVOKEKAXKP-UHFFFAOYSA-N
MW701.86 g/mol
LogP3.47
Rot. Bonds26

About [5-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1H-indol-2-yl]-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone

[5-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1H-indol-2-yl]-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 121356331) has the molecular formula C36H55N5O9 and a molecular weight of 701.86 g/mol. Its IUPAC name is [5-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1H-indol-2-yl]-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1H-indol-2-yl]-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID121356331
Molecular FormulaC36H55N5O9
Molecular Weight701.86 g/mol
Exact Mass701.40
IUPAC Name[5-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1H-indol-2-yl]-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCOCCOCCOCCOCCOCCOCCOCCOc1ccc2[nH]c(C(=O)N3CCN(c4ncccc4NC(C)C)CC3)cc2c1
InChIInChI=1S/C36H55N5O9/c1-29(2)38-33-5-4-8-37-35(33)40-9-11-41(12-10-40)36(42)34-28-30-27-31(6-7-32(30)39-34)50-26-25-49-24-23-48-22-21-47-20-19-46-18-17-45-16-15-44-14-13-43-3/h4-8,27-29,38-39H,9-26H2,1-3H3
InChIKeyVFTGWVOKEKAXKP-UHFFFAOYSA-N
XLogP3.47
TPSA138.10 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.86
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1H-indol-2-yl]-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of [5-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1H-indol-2-yl]-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone (CID 121356331) is [5-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1H-indol-2-yl]-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for [5-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1H-indol-2-yl]-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for [5-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1H-indol-2-yl]-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone is COCCOCCOCCOCCOCCOCCOCCOc1ccc2[nH]c(C(=O)N3CCN(c4ncccc4NC(C)C)CC3)cc2c1.
What is the InChIKey of [5-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1H-indol-2-yl]-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is VFTGWVOKEKAXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H55N5O9/c1-29(2)38-33-5-4-8-37-35(33)40-9-11-41(12-10-40)36(42)34-28-30-27-31(6-7-32(30)39-34)50-26-25-49-24-23-48-22-21-47-20-19-46-18-17-45-16-15-44-14-13-43-3/h4-8,27-29,38-39H,9-26H2,1-3H3.
What are the key properties of [5-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1H-indol-2-yl]-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone?
[5-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1H-indol-2-yl]-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 701.86 g/mol, XLogP of 3.47, 26 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1H-indol-2-yl]-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 121356331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).