N-[2-(cyclohexen-1-yl)ethyl]-2-[8-fluoro-3-[(4-methoxyphenyl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]acetamide

C28H29FN4O3 — CID 27374706

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-[8-fluoro-3-[(4-methoxyphenyl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]acetamide
SMILESCOc1ccc(Cn2cnc3c4cc(F)ccc4n(CC(=O)NCCC4=CCCCC4)c3c2=O)cc1
InChIInChI=1S/C28H29FN4O3/c1-36-22-10-7-20(8-11-22)16-32-18-31-26-23-15-21(29)9-12-24(23)33(27(26)28(32)35)17-25(34)30-14-13-19-5-3-2-4-6-19/h5,7-12,15,18H,2-4,6,13-14,16-17H2,1H3,(H,30,34)
InChIKeyDZONBRSHZKLUAP-UHFFFAOYSA-N
MW488.56 g/mol
LogP4.55
Rot. Bonds8

About N-[2-(cyclohexen-1-yl)ethyl]-2-[8-fluoro-3-[(4-methoxyphenyl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]acetamide

N-[2-(cyclohexen-1-yl)ethyl]-2-[8-fluoro-3-[(4-methoxyphenyl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]acetamide (PubChem CID 27374706) has the molecular formula C28H29FN4O3 and a molecular weight of 488.56 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-[8-fluoro-3-[(4-methoxyphenyl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]acetamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-[8-fluoro-3-[(4-methoxyphenyl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]acetamide
PubChem CID27374706
Molecular FormulaC28H29FN4O3
Molecular Weight488.56 g/mol
Exact Mass488.22
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-[8-fluoro-3-[(4-methoxyphenyl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]acetamide
SMILESCOc1ccc(Cn2cnc3c4cc(F)ccc4n(CC(=O)NCCC4=CCCCC4)c3c2=O)cc1
InChIInChI=1S/C28H29FN4O3/c1-36-22-10-7-20(8-11-22)16-32-18-31-26-23-15-21(29)9-12-24(23)33(27(26)28(32)35)17-25(34)30-14-13-19-5-3-2-4-6-19/h5,7-12,15,18H,2-4,6,13-14,16-17H2,1H3,(H,30,34)
InChIKeyDZONBRSHZKLUAP-UHFFFAOYSA-N
XLogP4.55
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.56
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

9-methoxy-5H-pyrimido[5,4-b]indol-4-ol
CID 135448689
N-(1-Isopropylpiperidin-4-YL)-1-(3-methoxybenzyl)-1H-indole-2-carboxamide
CID 6540267
7-methoxy-3-(pyridin-4-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one
CID 937984
Marinacarboline A
CID 56598999
2-amino-6-methyl-5-[[4-(trifluoromethoxy)phenyl]methyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one
CID 135749912
2,2,2-trifluoroacetate; 4-[({1-[(3-carbamimidoylphenyl)methyl]-6-methoxy-1H-indol-2-yl}formamido)methyl]-N,N,N-trimethylanilinium
CID 9916347
1-(3-methoxyphenyl)-N-[1-(propan-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide
CID 20801212
3-[2-[4-(2-Methoxyphenyl)piperazin-1-yl]ethyl]-1,5-dimethylpyrimido[5,4-b]indole-2,4-dione
CID 3416533
3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-5H-pyrimido[5,4-b]indol-4-one
CID 10971791
8-methoxy-3-(pyridin-4-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one
CID 914878
3-[2-(4-Methoxy-phenyl)-ethyl]-3,5-dihydro-pyrimido[5,4-b]indol-4-one
CID 917283
7-methoxy-3-(2-morpholin-4-ylethyl)-5H-pyrimido[5,4-b]indol-4-one
CID 938420

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[8-fluoro-3-[(4-methoxyphenyl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]acetamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[8-fluoro-3-[(4-methoxyphenyl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]acetamide (CID 27374706) is N-[2-(cyclohexen-1-yl)ethyl]-2-[8-fluoro-3-[(4-methoxyphenyl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]acetamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-[8-fluoro-3-[(4-methoxyphenyl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]acetamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-[8-fluoro-3-[(4-methoxyphenyl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]acetamide is COc1ccc(Cn2cnc3c4cc(F)ccc4n(CC(=O)NCCC4=CCCCC4)c3c2=O)cc1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-[8-fluoro-3-[(4-methoxyphenyl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]acetamide?
The InChIKey is DZONBRSHZKLUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O3/c1-36-22-10-7-20(8-11-22)16-32-18-31-26-23-15-21(29)9-12-24(23)33(27(26)28(32)35)17-25(34)30-14-13-19-5-3-2-4-6-19/h5,7-12,15,18H,2-4,6,13-14,16-17H2,1H3,(H,30,34).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-[8-fluoro-3-[(4-methoxyphenyl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]acetamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-[8-fluoro-3-[(4-methoxyphenyl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]acetamide has a molecular weight of 488.56 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-2-[8-fluoro-3-[(4-methoxyphenyl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]acetamide is sourced from PubChem (CID 27374706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).