tert-butyl 7-[6-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole-5-carboxylate

C31H39N3O8 — CID 134481685

IUPACtert-butyl 7-[6-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole-5-carboxylate
SMILESCC(C)(C)OC(=O)n1c2ccncc2c2ccc(-c3ccc(OCCOCCOCCOCCOCCO)nc3)cc21
InChIInChI=1S/C31H39N3O8/c1-31(2,3)42-30(36)34-27-8-9-32-22-26(27)25-6-4-23(20-28(25)34)24-5-7-29(33-21-24)41-19-18-40-17-16-39-15-14-38-13-12-37-11-10-35/h4-9,20-22,35H,10-19H2,1-3H3
InChIKeyKAUBSUSBICKWQX-UHFFFAOYSA-N
MW581.67 g/mol
LogP4.47
Rot. Bonds16

About tert-butyl 7-[6-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole-5-carboxylate

tert-butyl 7-[6-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole-5-carboxylate (PubChem CID 134481685) has the molecular formula C31H39N3O8 and a molecular weight of 581.67 g/mol. Its IUPAC name is tert-butyl 7-[6-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[6-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole-5-carboxylate
PubChem CID134481685
Molecular FormulaC31H39N3O8
Molecular Weight581.67 g/mol
Exact Mass581.27
IUPAC Nametert-butyl 7-[6-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole-5-carboxylate
SMILESCC(C)(C)OC(=O)n1c2ccncc2c2ccc(-c3ccc(OCCOCCOCCOCCOCCO)nc3)cc21
InChIInChI=1S/C31H39N3O8/c1-31(2,3)42-30(36)34-27-8-9-32-22-26(27)25-6-4-23(20-28(25)34)24-5-7-29(33-21-24)41-19-18-40-17-16-39-15-14-38-13-12-37-11-10-35/h4-9,20-22,35H,10-19H2,1-3H3
InChIKeyKAUBSUSBICKWQX-UHFFFAOYSA-N
XLogP4.47
TPSA123.39 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.67
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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 tert-butyl 7-[6-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole-5-carboxylate?
The IUPAC name of tert-butyl 7-[6-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole-5-carboxylate (CID 134481685) is tert-butyl 7-[6-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole-5-carboxylate.
What is the SMILES notation for tert-butyl 7-[6-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole-5-carboxylate?
The canonical SMILES for tert-butyl 7-[6-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole-5-carboxylate is CC(C)(C)OC(=O)n1c2ccncc2c2ccc(-c3ccc(OCCOCCOCCOCCOCCO)nc3)cc21.
What is the InChIKey of tert-butyl 7-[6-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole-5-carboxylate?
The InChIKey is KAUBSUSBICKWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O8/c1-31(2,3)42-30(36)34-27-8-9-32-22-26(27)25-6-4-23(20-28(25)34)24-5-7-29(33-21-24)41-19-18-40-17-16-39-15-14-38-13-12-37-11-10-35/h4-9,20-22,35H,10-19H2,1-3H3.
What are the key properties of tert-butyl 7-[6-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole-5-carboxylate?
tert-butyl 7-[6-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole-5-carboxylate has a molecular weight of 581.67 g/mol, XLogP of 4.47, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[6-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole-5-carboxylate is sourced from PubChem (CID 134481685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).