ethyl 5-chloro-3-[(2-diethoxyphosphoryl-3-methylbutyl)amino]-2-(pyridine-3-carbonyl)indole-1-carboxylate

C26H33ClN3O6P — CID 118140101

IUPACethyl 5-chloro-3-[(2-diethoxyphosphoryl-3-methylbutyl)amino]-2-(pyridine-3-carbonyl)indole-1-carboxylate
SMILESCCOC(=O)n1c(C(=O)c2cccnc2)c(NCC(C(C)C)P(=O)(OCC)OCC)c2cc(Cl)ccc21
InChIInChI=1S/C26H33ClN3O6P/c1-6-34-26(32)30-21-12-11-19(27)14-20(21)23(24(30)25(31)18-10-9-13-28-15-18)29-16-22(17(4)5)37(33,35-7-2)36-8-3/h9-15,17,22,29H,6-8,16H2,1-5H3
InChIKeyLMUHPPSLBWMOBQ-UHFFFAOYSA-N
MW549.99 g/mol
LogP6.63
Rot. Bonds12

About ethyl 5-chloro-3-[(2-diethoxyphosphoryl-3-methylbutyl)amino]-2-(pyridine-3-carbonyl)indole-1-carboxylate

ethyl 5-chloro-3-[(2-diethoxyphosphoryl-3-methylbutyl)amino]-2-(pyridine-3-carbonyl)indole-1-carboxylate (PubChem CID 118140101) has the molecular formula C26H33ClN3O6P and a molecular weight of 549.99 g/mol. Its IUPAC name is ethyl 5-chloro-3-[(2-diethoxyphosphoryl-3-methylbutyl)amino]-2-(pyridine-3-carbonyl)indole-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-3-[(2-diethoxyphosphoryl-3-methylbutyl)amino]-2-(pyridine-3-carbonyl)indole-1-carboxylate
PubChem CID118140101
Molecular FormulaC26H33ClN3O6P
Molecular Weight549.99 g/mol
Exact Mass549.18
IUPAC Nameethyl 5-chloro-3-[(2-diethoxyphosphoryl-3-methylbutyl)amino]-2-(pyridine-3-carbonyl)indole-1-carboxylate
SMILESCCOC(=O)n1c(C(=O)c2cccnc2)c(NCC(C(C)C)P(=O)(OCC)OCC)c2cc(Cl)ccc21
InChIInChI=1S/C26H33ClN3O6P/c1-6-34-26(32)30-21-12-11-19(27)14-20(21)23(24(30)25(31)18-10-9-13-28-15-18)29-16-22(17(4)5)37(33,35-7-2)36-8-3/h9-15,17,22,29H,6-8,16H2,1-5H3
InChIKeyLMUHPPSLBWMOBQ-UHFFFAOYSA-N
XLogP6.63
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.99
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-3-[(2-diethoxyphosphoryl-3-methylbutyl)amino]-2-(pyridine-3-carbonyl)indole-1-carboxylate?
The IUPAC name of ethyl 5-chloro-3-[(2-diethoxyphosphoryl-3-methylbutyl)amino]-2-(pyridine-3-carbonyl)indole-1-carboxylate (CID 118140101) is ethyl 5-chloro-3-[(2-diethoxyphosphoryl-3-methylbutyl)amino]-2-(pyridine-3-carbonyl)indole-1-carboxylate.
What is the SMILES notation for ethyl 5-chloro-3-[(2-diethoxyphosphoryl-3-methylbutyl)amino]-2-(pyridine-3-carbonyl)indole-1-carboxylate?
The canonical SMILES for ethyl 5-chloro-3-[(2-diethoxyphosphoryl-3-methylbutyl)amino]-2-(pyridine-3-carbonyl)indole-1-carboxylate is CCOC(=O)n1c(C(=O)c2cccnc2)c(NCC(C(C)C)P(=O)(OCC)OCC)c2cc(Cl)ccc21.
What is the InChIKey of ethyl 5-chloro-3-[(2-diethoxyphosphoryl-3-methylbutyl)amino]-2-(pyridine-3-carbonyl)indole-1-carboxylate?
The InChIKey is LMUHPPSLBWMOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN3O6P/c1-6-34-26(32)30-21-12-11-19(27)14-20(21)23(24(30)25(31)18-10-9-13-28-15-18)29-16-22(17(4)5)37(33,35-7-2)36-8-3/h9-15,17,22,29H,6-8,16H2,1-5H3.
What are the key properties of ethyl 5-chloro-3-[(2-diethoxyphosphoryl-3-methylbutyl)amino]-2-(pyridine-3-carbonyl)indole-1-carboxylate?
ethyl 5-chloro-3-[(2-diethoxyphosphoryl-3-methylbutyl)amino]-2-(pyridine-3-carbonyl)indole-1-carboxylate has a molecular weight of 549.99 g/mol, XLogP of 6.63, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-3-[(2-diethoxyphosphoryl-3-methylbutyl)amino]-2-(pyridine-3-carbonyl)indole-1-carboxylate is sourced from PubChem (CID 118140101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).