8,9-difluoro-7-[6-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]-5H-pyrido[4,3-b]indole

C33H35F2N3O6 — CID 134481507

IUPAC8,9-difluoro-7-[6-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]-5H-pyrido[4,3-b]indole
SMILESFc1c(-c2ccc(OCCOCCOCCOCCOCCOCc3ccccc3)nc2)cc2[nH]c3ccncc3c2c1F
InChIInChI=1S/C33H35F2N3O6/c34-32-26(20-29-31(33(32)35)27-22-36-9-8-28(27)38-29)25-6-7-30(37-21-25)44-19-18-42-15-14-40-11-10-39-12-13-41-16-17-43-23-24-4-2-1-3-5-24/h1-9,20-22,38H,10-19,23H2
InChIKeyNXQUIMFMDGGTLZ-UHFFFAOYSA-N
MW607.65 g/mol
LogP5.72
Rot. Bonds19

About 8,9-difluoro-7-[6-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]-5H-pyrido[4,3-b]indole

8,9-difluoro-7-[6-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]-5H-pyrido[4,3-b]indole (PubChem CID 134481507) has the molecular formula C33H35F2N3O6 and a molecular weight of 607.65 g/mol. Its IUPAC name is 8,9-difluoro-7-[6-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]-5H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name8,9-difluoro-7-[6-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]-5H-pyrido[4,3-b]indole
PubChem CID134481507
Molecular FormulaC33H35F2N3O6
Molecular Weight607.65 g/mol
Exact Mass607.25
IUPAC Name8,9-difluoro-7-[6-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]-5H-pyrido[4,3-b]indole
SMILESFc1c(-c2ccc(OCCOCCOCCOCCOCCOCc3ccccc3)nc2)cc2[nH]c3ccncc3c2c1F
InChIInChI=1S/C33H35F2N3O6/c34-32-26(20-29-31(33(32)35)27-22-36-9-8-28(27)38-29)25-6-7-30(37-21-25)44-19-18-42-15-14-40-11-10-39-12-13-41-16-17-43-23-24-4-2-1-3-5-24/h1-9,20-22,38H,10-19,23H2
InChIKeyNXQUIMFMDGGTLZ-UHFFFAOYSA-N
XLogP5.72
TPSA96.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.65
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 8,9-difluoro-7-[6-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]-5H-pyrido[4,3-b]indole?
The IUPAC name of 8,9-difluoro-7-[6-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]-5H-pyrido[4,3-b]indole (CID 134481507) is 8,9-difluoro-7-[6-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]-5H-pyrido[4,3-b]indole.
What is the SMILES notation for 8,9-difluoro-7-[6-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]-5H-pyrido[4,3-b]indole?
The canonical SMILES for 8,9-difluoro-7-[6-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]-5H-pyrido[4,3-b]indole is Fc1c(-c2ccc(OCCOCCOCCOCCOCCOCc3ccccc3)nc2)cc2[nH]c3ccncc3c2c1F.
What is the InChIKey of 8,9-difluoro-7-[6-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]-5H-pyrido[4,3-b]indole?
The InChIKey is NXQUIMFMDGGTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F2N3O6/c34-32-26(20-29-31(33(32)35)27-22-36-9-8-28(27)38-29)25-6-7-30(37-21-25)44-19-18-42-15-14-40-11-10-39-12-13-41-16-17-43-23-24-4-2-1-3-5-24/h1-9,20-22,38H,10-19,23H2.
What are the key properties of 8,9-difluoro-7-[6-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]-5H-pyrido[4,3-b]indole?
8,9-difluoro-7-[6-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]-5H-pyrido[4,3-b]indole has a molecular weight of 607.65 g/mol, XLogP of 5.72, 19 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-difluoro-7-[6-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]-5H-pyrido[4,3-b]indole is sourced from PubChem (CID 134481507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).