3-[1-[3-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-nitroethyl]-2-phenyl-1H-indole

C34H41N5O8 — CID 172635083

IUPAC3-[1-[3-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-nitroethyl]-2-phenyl-1H-indole
SMILES[N-]=[N+]=NCCOCCOCCOCCOCCOCCOc1cccc(C(C[N+](=O)[O-])c2c(-c3ccccc3)[nH]c3ccccc23)c1
InChIInChI=1S/C34H41N5O8/c35-38-36-13-14-42-15-16-43-17-18-44-19-20-45-21-22-46-23-24-47-29-10-6-9-28(25-29)31(26-39(40)41)33-30-11-4-5-12-32(30)37-34(33)27-7-2-1-3-8-27/h1-12,25,31,37H,13-24,26H2
InChIKeyMHRZAUMAMNDYMP-UHFFFAOYSA-N
MW647.73 g/mol
LogP6.02
Rot. Bonds24

About 3-[1-[3-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-nitroethyl]-2-phenyl-1H-indole

3-[1-[3-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-nitroethyl]-2-phenyl-1H-indole (PubChem CID 172635083) has the molecular formula C34H41N5O8 and a molecular weight of 647.73 g/mol. Its IUPAC name is 3-[1-[3-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-nitroethyl]-2-phenyl-1H-indole.

Molecular Properties

Compound Name3-[1-[3-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-nitroethyl]-2-phenyl-1H-indole
PubChem CID172635083
Molecular FormulaC34H41N5O8
Molecular Weight647.73 g/mol
Exact Mass647.30
IUPAC Name3-[1-[3-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-nitroethyl]-2-phenyl-1H-indole
SMILES[N-]=[N+]=NCCOCCOCCOCCOCCOCCOc1cccc(C(C[N+](=O)[O-])c2c(-c3ccccc3)[nH]c3ccccc23)c1
InChIInChI=1S/C34H41N5O8/c35-38-36-13-14-42-15-16-43-17-18-44-19-20-45-21-22-46-23-24-47-29-10-6-9-28(25-29)31(26-39(40)41)33-30-11-4-5-12-32(30)37-34(33)27-7-2-1-3-8-27/h1-12,25,31,37H,13-24,26H2
InChIKeyMHRZAUMAMNDYMP-UHFFFAOYSA-N
XLogP6.02
TPSA163.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.73
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-nitroethyl]-2-phenyl-1H-indole?
The IUPAC name of 3-[1-[3-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-nitroethyl]-2-phenyl-1H-indole (CID 172635083) is 3-[1-[3-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-nitroethyl]-2-phenyl-1H-indole.
What is the SMILES notation for 3-[1-[3-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-nitroethyl]-2-phenyl-1H-indole?
The canonical SMILES for 3-[1-[3-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-nitroethyl]-2-phenyl-1H-indole is [N-]=[N+]=NCCOCCOCCOCCOCCOCCOc1cccc(C(C[N+](=O)[O-])c2c(-c3ccccc3)[nH]c3ccccc23)c1.
What is the InChIKey of 3-[1-[3-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-nitroethyl]-2-phenyl-1H-indole?
The InChIKey is MHRZAUMAMNDYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N5O8/c35-38-36-13-14-42-15-16-43-17-18-44-19-20-45-21-22-46-23-24-47-29-10-6-9-28(25-29)31(26-39(40)41)33-30-11-4-5-12-32(30)37-34(33)27-7-2-1-3-8-27/h1-12,25,31,37H,13-24,26H2.
What are the key properties of 3-[1-[3-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-nitroethyl]-2-phenyl-1H-indole?
3-[1-[3-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-nitroethyl]-2-phenyl-1H-indole has a molecular weight of 647.73 g/mol, XLogP of 6.02, 24 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-nitroethyl]-2-phenyl-1H-indole is sourced from PubChem (CID 172635083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).