N-(2,3-dihydro-1H-inden-5-yl)-2-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide

C23H22N4O3S — CID 46395934

IUPACN-(2,3-dihydro-1H-inden-5-yl)-2-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide
SMILESCOc1cc2[nH]c3c(SCC(=O)Nc4ccc5c(c4)CCC5)ncnc3c2cc1OC
InChIInChI=1S/C23H22N4O3S/c1-29-18-9-16-17(10-19(18)30-2)27-22-21(16)24-12-25-23(22)31-11-20(28)26-15-7-6-13-4-3-5-14(13)8-15/h6-10,12,27H,3-5,11H2,1-2H3,(H,26,28)
InChIKeyCCPFWBHARJJFJG-UHFFFAOYSA-N
MW434.52 g/mol
LogP4.35
Rot. Bonds6

About N-(2,3-dihydro-1H-inden-5-yl)-2-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide

N-(2,3-dihydro-1H-inden-5-yl)-2-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide (PubChem CID 46395934) has the molecular formula C23H22N4O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is N-(2,3-dihydro-1H-inden-5-yl)-2-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1H-inden-5-yl)-2-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide
PubChem CID46395934
Molecular FormulaC23H22N4O3S
Molecular Weight434.52 g/mol
Exact Mass434.14
IUPAC NameN-(2,3-dihydro-1H-inden-5-yl)-2-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide
SMILESCOc1cc2[nH]c3c(SCC(=O)Nc4ccc5c(c4)CCC5)ncnc3c2cc1OC
InChIInChI=1S/C23H22N4O3S/c1-29-18-9-16-17(10-19(18)30-2)27-22-21(16)24-12-25-23(22)31-11-20(28)26-15-7-6-13-4-3-5-14(13)8-15/h6-10,12,27H,3-5,11H2,1-2H3,(H,26,28)
InChIKeyCCPFWBHARJJFJG-UHFFFAOYSA-N
XLogP4.35
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,3-dihydro-1H-inden-5-yl)-2-[(8-methyl-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide
CID 46395806
N-(2,4-dimethoxyphenyl)-2-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide
CID 50840325
2-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]-N-(2-methylphenyl)acetamide
CID 46395892
2-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 46395883
N-(4-methoxyphenyl)-2-[(8-methyl-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide
CID 46395755
N-(4-methoxyphenyl)-2-(5H-pyrimido[5,4-b]indol-4-ylsulfanyl)acetamide
CID 46395684
2-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(3,4-dimethoxyphenyl)acetamide
CID 30849236
N-(4-fluorophenyl)-2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide
CID 46395820
N-(2,3-dihydro-1H-inden-5-yl)-2-quinazolin-4-ylsulfanylacetamide
CID 2652585
N-(5-chloro-2-methoxyphenyl)-2-(5H-pyrimido[5,4-b]indol-4-ylsulfanyl)acetamide
CID 46395708
2-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 30849242
N-(3-methylsulfanylphenyl)-2-(5H-pyrimido[5,4-b]indol-4-ylsulfanyl)acetamide
CID 46395698

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1H-inden-5-yl)-2-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide?
The IUPAC name of N-(2,3-dihydro-1H-inden-5-yl)-2-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide (CID 46395934) is N-(2,3-dihydro-1H-inden-5-yl)-2-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2,3-dihydro-1H-inden-5-yl)-2-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2,3-dihydro-1H-inden-5-yl)-2-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide is COc1cc2[nH]c3c(SCC(=O)Nc4ccc5c(c4)CCC5)ncnc3c2cc1OC.
What is the InChIKey of N-(2,3-dihydro-1H-inden-5-yl)-2-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide?
The InChIKey is CCPFWBHARJJFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S/c1-29-18-9-16-17(10-19(18)30-2)27-22-21(16)24-12-25-23(22)31-11-20(28)26-15-7-6-13-4-3-5-14(13)8-15/h6-10,12,27H,3-5,11H2,1-2H3,(H,26,28).
What are the key properties of N-(2,3-dihydro-1H-inden-5-yl)-2-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide?
N-(2,3-dihydro-1H-inden-5-yl)-2-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide has a molecular weight of 434.52 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1H-inden-5-yl)-2-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide is sourced from PubChem (CID 46395934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).