benzyl 5-ethyl-6-(2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-7-yl)-2,4-bis(phenylmethoxy)pyridine-3-carboxylate

C41H39N3O4 — CID 123427505

IUPACbenzyl 5-ethyl-6-(2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-7-yl)-2,4-bis(phenylmethoxy)pyridine-3-carboxylate
SMILESCCc1c(-c2ccc3c4c([nH]c3c2)CCN(C)C4)nc(OCc2ccccc2)c(C(=O)OCc2ccccc2)c1OCc1ccccc1
InChIInChI=1S/C41H39N3O4/c1-3-32-38(31-19-20-33-34-24-44(2)22-21-35(34)42-36(33)23-31)43-40(47-26-29-15-9-5-10-16-29)37(39(32)46-25-28-13-7-4-8-14-28)41(45)48-27-30-17-11-6-12-18-30/h4-20,23,42H,3,21-22,24-27H2,1-2H3
InChIKeyLDRRSKKWUVZBIU-UHFFFAOYSA-N
MW637.78 g/mol
LogP8.30
Rot. Bonds11

About benzyl 5-ethyl-6-(2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-7-yl)-2,4-bis(phenylmethoxy)pyridine-3-carboxylate

benzyl 5-ethyl-6-(2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-7-yl)-2,4-bis(phenylmethoxy)pyridine-3-carboxylate (PubChem CID 123427505) has the molecular formula C41H39N3O4 and a molecular weight of 637.78 g/mol. Its IUPAC name is benzyl 5-ethyl-6-(2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-7-yl)-2,4-bis(phenylmethoxy)pyridine-3-carboxylate.

Molecular Properties

Compound Namebenzyl 5-ethyl-6-(2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-7-yl)-2,4-bis(phenylmethoxy)pyridine-3-carboxylate
PubChem CID123427505
Molecular FormulaC41H39N3O4
Molecular Weight637.78 g/mol
Exact Mass637.29
IUPAC Namebenzyl 5-ethyl-6-(2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-7-yl)-2,4-bis(phenylmethoxy)pyridine-3-carboxylate
SMILESCCc1c(-c2ccc3c4c([nH]c3c2)CCN(C)C4)nc(OCc2ccccc2)c(C(=O)OCc2ccccc2)c1OCc1ccccc1
InChIInChI=1S/C41H39N3O4/c1-3-32-38(31-19-20-33-34-24-44(2)22-21-35(34)42-36(33)23-31)43-40(47-26-29-15-9-5-10-16-29)37(39(32)46-25-28-13-7-4-8-14-28)41(45)48-27-30-17-11-6-12-18-30/h4-20,23,42H,3,21-22,24-27H2,1-2H3
InChIKeyLDRRSKKWUVZBIU-UHFFFAOYSA-N
XLogP8.30
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.78
LogP ≤ 58.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-ethyl-6-(2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-7-yl)-2,4-bis(phenylmethoxy)pyridine-3-carboxylate?
The IUPAC name of benzyl 5-ethyl-6-(2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-7-yl)-2,4-bis(phenylmethoxy)pyridine-3-carboxylate (CID 123427505) is benzyl 5-ethyl-6-(2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-7-yl)-2,4-bis(phenylmethoxy)pyridine-3-carboxylate.
What is the SMILES notation for benzyl 5-ethyl-6-(2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-7-yl)-2,4-bis(phenylmethoxy)pyridine-3-carboxylate?
The canonical SMILES for benzyl 5-ethyl-6-(2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-7-yl)-2,4-bis(phenylmethoxy)pyridine-3-carboxylate is CCc1c(-c2ccc3c4c([nH]c3c2)CCN(C)C4)nc(OCc2ccccc2)c(C(=O)OCc2ccccc2)c1OCc1ccccc1.
What is the InChIKey of benzyl 5-ethyl-6-(2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-7-yl)-2,4-bis(phenylmethoxy)pyridine-3-carboxylate?
The InChIKey is LDRRSKKWUVZBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39N3O4/c1-3-32-38(31-19-20-33-34-24-44(2)22-21-35(34)42-36(33)23-31)43-40(47-26-29-15-9-5-10-16-29)37(39(32)46-25-28-13-7-4-8-14-28)41(45)48-27-30-17-11-6-12-18-30/h4-20,23,42H,3,21-22,24-27H2,1-2H3.
What are the key properties of benzyl 5-ethyl-6-(2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-7-yl)-2,4-bis(phenylmethoxy)pyridine-3-carboxylate?
benzyl 5-ethyl-6-(2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-7-yl)-2,4-bis(phenylmethoxy)pyridine-3-carboxylate has a molecular weight of 637.78 g/mol, XLogP of 8.30, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-ethyl-6-(2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-7-yl)-2,4-bis(phenylmethoxy)pyridine-3-carboxylate is sourced from PubChem (CID 123427505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).