N-(4-butylphenyl)-2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide

C29H25F3N4O3S — CID 43936155

IUPACN-(4-butylphenyl)-2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
SMILESCCCCc1ccc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C29H25F3N4O3S/c1-2-3-6-18-9-11-19(12-10-18)33-24(37)17-40-28-35-25-22-7-4-5-8-23(22)34-26(25)27(38)36(28)20-13-15-21(16-14-20)39-29(30,31)32/h4-5,7-16,34H,2-3,6,17H2,1H3,(H,33,37)
InChIKeyWVHBSAGJQKAMPX-UHFFFAOYSA-N
MW566.61 g/mol
LogP6.84
Rot. Bonds9

About N-(4-butylphenyl)-2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide

N-(4-butylphenyl)-2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide (PubChem CID 43936155) has the molecular formula C29H25F3N4O3S and a molecular weight of 566.61 g/mol. Its IUPAC name is N-(4-butylphenyl)-2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-butylphenyl)-2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
PubChem CID43936155
Molecular FormulaC29H25F3N4O3S
Molecular Weight566.61 g/mol
Exact Mass566.16
IUPAC NameN-(4-butylphenyl)-2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
SMILESCCCCc1ccc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C29H25F3N4O3S/c1-2-3-6-18-9-11-19(12-10-18)33-24(37)17-40-28-35-25-22-7-4-5-8-23(22)34-26(25)27(38)36(28)20-13-15-21(16-14-20)39-29(30,31)32/h4-5,7-16,34H,2-3,6,17H2,1H3,(H,33,37)
InChIKeyWVHBSAGJQKAMPX-UHFFFAOYSA-N
XLogP6.84
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.61
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-butylphenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 4638202
N-(4-butylphenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 4586009
2-[[3-(4-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 5091256
2-[[3-(4-chlorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 5056422
N-(4-butylphenyl)-2-[[3-(4-nitrophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 4120646
N-(4-nitrophenyl)-2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 43936172
N-(3,4-dichlorophenyl)-2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 43936195
2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-propan-2-ylacetamide
CID 16816706
ethyl 2-[[2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetyl]amino]acetate
CID 16807921
2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetic acid
CID 27568050
N-(2,5-dimethylphenyl)-2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 43936150
2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-phenylacetamide
CID 2156177

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-butylphenyl)-2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide (CID 43936155) is N-(4-butylphenyl)-2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-butylphenyl)-2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-butylphenyl)-2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide is CCCCc1ccc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of N-(4-butylphenyl)-2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide?
The InChIKey is WVHBSAGJQKAMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N4O3S/c1-2-3-6-18-9-11-19(12-10-18)33-24(37)17-40-28-35-25-22-7-4-5-8-23(22)34-26(25)27(38)36(28)20-13-15-21(16-14-20)39-29(30,31)32/h4-5,7-16,34H,2-3,6,17H2,1H3,(H,33,37).
What are the key properties of N-(4-butylphenyl)-2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide?
N-(4-butylphenyl)-2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide has a molecular weight of 566.61 g/mol, XLogP of 6.84, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 43936155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).