N-(3,5-dichloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-7-phenylmethoxyindol-3-yl]-2-oxoacetamide

C29H20Cl2FN3O3 — CID 12997472

IUPACN-(3,5-dichloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-7-phenylmethoxyindol-3-yl]-2-oxoacetamide
SMILESO=C(Nc1c(Cl)cncc1Cl)C(=O)c1cn(Cc2ccc(F)cc2)c2c(OCc3ccccc3)cccc12
InChIInChI=1S/C29H20Cl2FN3O3/c30-23-13-33-14-24(31)26(23)34-29(37)28(36)22-16-35(15-18-9-11-20(32)12-10-18)27-21(22)7-4-8-25(27)38-17-19-5-2-1-3-6-19/h1-14,16H,15,17H2,(H,33,34,37)
InChIKeyVEUVSITUJSCUIL-UHFFFAOYSA-N
MW548.40 g/mol
LogP6.93
Rot. Bonds8

About N-(3,5-dichloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-7-phenylmethoxyindol-3-yl]-2-oxoacetamide

N-(3,5-dichloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-7-phenylmethoxyindol-3-yl]-2-oxoacetamide (PubChem CID 12997472) has the molecular formula C29H20Cl2FN3O3 and a molecular weight of 548.40 g/mol. Its IUPAC name is N-(3,5-dichloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-7-phenylmethoxyindol-3-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-(3,5-dichloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-7-phenylmethoxyindol-3-yl]-2-oxoacetamide
PubChem CID12997472
Molecular FormulaC29H20Cl2FN3O3
Molecular Weight548.40 g/mol
Exact Mass547.09
IUPAC NameN-(3,5-dichloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-7-phenylmethoxyindol-3-yl]-2-oxoacetamide
SMILESO=C(Nc1c(Cl)cncc1Cl)C(=O)c1cn(Cc2ccc(F)cc2)c2c(OCc3ccccc3)cccc12
InChIInChI=1S/C29H20Cl2FN3O3/c30-23-13-33-14-24(31)26(23)34-29(37)28(36)22-16-35(15-18-9-11-20(32)12-10-18)27-21(22)7-4-8-25(27)38-17-19-5-2-1-3-6-19/h1-14,16H,15,17H2,(H,33,34,37)
InChIKeyVEUVSITUJSCUIL-UHFFFAOYSA-N
XLogP6.93
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.40
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-7-phenylmethoxyindol-3-yl]-2-oxoacetamide?
The IUPAC name of N-(3,5-dichloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-7-phenylmethoxyindol-3-yl]-2-oxoacetamide (CID 12997472) is N-(3,5-dichloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-7-phenylmethoxyindol-3-yl]-2-oxoacetamide.
What is the SMILES notation for N-(3,5-dichloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-7-phenylmethoxyindol-3-yl]-2-oxoacetamide?
The canonical SMILES for N-(3,5-dichloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-7-phenylmethoxyindol-3-yl]-2-oxoacetamide is O=C(Nc1c(Cl)cncc1Cl)C(=O)c1cn(Cc2ccc(F)cc2)c2c(OCc3ccccc3)cccc12.
What is the InChIKey of N-(3,5-dichloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-7-phenylmethoxyindol-3-yl]-2-oxoacetamide?
The InChIKey is VEUVSITUJSCUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20Cl2FN3O3/c30-23-13-33-14-24(31)26(23)34-29(37)28(36)22-16-35(15-18-9-11-20(32)12-10-18)27-21(22)7-4-8-25(27)38-17-19-5-2-1-3-6-19/h1-14,16H,15,17H2,(H,33,34,37).
What are the key properties of N-(3,5-dichloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-7-phenylmethoxyindol-3-yl]-2-oxoacetamide?
N-(3,5-dichloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-7-phenylmethoxyindol-3-yl]-2-oxoacetamide has a molecular weight of 548.40 g/mol, XLogP of 6.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-7-phenylmethoxyindol-3-yl]-2-oxoacetamide is sourced from PubChem (CID 12997472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).