methyl 9-[3-(pyrimidin-2-ylamino)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate

C21H24N4O2 — CID 57400726

IUPACmethyl 9-[3-(pyrimidin-2-ylamino)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c1c(n2CCCNc2ncccn2)CCCC1
InChIInChI=1S/C21H24N4O2/c1-27-20(26)15-8-9-19-17(14-15)16-6-2-3-7-18(16)25(19)13-5-12-24-21-22-10-4-11-23-21/h4,8-11,14H,2-3,5-7,12-13H2,1H3,(H,22,23,24)
InChIKeyFKJKNFGWMAWILI-UHFFFAOYSA-N
MW364.45 g/mol
LogP3.60
Rot. Bonds6

About methyl 9-[3-(pyrimidin-2-ylamino)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate

methyl 9-[3-(pyrimidin-2-ylamino)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate (PubChem CID 57400726) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is methyl 9-[3-(pyrimidin-2-ylamino)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 9-[3-(pyrimidin-2-ylamino)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
PubChem CID57400726
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Namemethyl 9-[3-(pyrimidin-2-ylamino)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c1c(n2CCCNc2ncccn2)CCCC1
InChIInChI=1S/C21H24N4O2/c1-27-20(26)15-8-9-19-17(14-15)16-6-2-3-7-18(16)25(19)13-5-12-24-21-22-10-4-11-23-21/h4,8-11,14H,2-3,5-7,12-13H2,1H3,(H,22,23,24)
InChIKeyFKJKNFGWMAWILI-UHFFFAOYSA-N
XLogP3.60
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[9-(4,6-dimethylpyrimidin-2-yl)-1-oxo-2,9-diazaspiro[5.5]undecan-2-yl]methyl]-1H-indole-5-carboxylate
CID 56970421
Methyl 9-[3-(4,6-dimethoxypyrimidin-2-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 57392041
Methyl 4-(7-fluoro-6-pyridin-4-ylbenzimidazol-1-yl)benzoate
CID 146316027
Ethyl 4-((2-(pyridin-3-yl)quinazolin-4-yl)amino)benzoate
CID 1186128
methyl 3-[4-[4-(9-amino-5,6,7,8-tetrahydroacridin-1-yl)piperazin-1-yl]butyl]-1H-indole-5-carboxylate
CID 145960719
1-Dimethylcarbamoyl-3-[4-(2-methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-benzoyl]-1H-indole-5-carboxylic acid methyl ester
CID 10625050
4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-yl}-5H-pyrimido[5,4-b]indole-8-carboxylic acid methyl ester
CID 11247947
1,3-dimethyl-N-(4-methoxycarbonylphenyl)-1H-pyrazolo[3,4-b]quinolin-4-amine
CID 11674624
3-[N-(2-carbomethoxybenzyl)-5-indolyl]methyl-5,7-dimethyl-2-ethyl-3H-imidazo[4,5-b]pyridine
CID 11744592
2-Imidazol-1-ylmethyl-3-methyl-1H-indole-5-carboxylic acid
CID 13663101
Methyl 3-(1,2,3,6-tetrahydro-1-methyl-4-pyridinyl)-1H-indole-5-carboxylate
CID 14973214
5-ethoxycarbonyl-3-(1-methyl-1,2,5,6-tetrahydropyridin-4-yl)-1H-indole
CID 14973215

Frequently Asked Questions

What is the IUPAC name of methyl 9-[3-(pyrimidin-2-ylamino)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
The IUPAC name of methyl 9-[3-(pyrimidin-2-ylamino)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate (CID 57400726) is methyl 9-[3-(pyrimidin-2-ylamino)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate.
What is the SMILES notation for methyl 9-[3-(pyrimidin-2-ylamino)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
The canonical SMILES for methyl 9-[3-(pyrimidin-2-ylamino)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate is COC(=O)c1ccc2c(c1)c1c(n2CCCNc2ncccn2)CCCC1.
What is the InChIKey of methyl 9-[3-(pyrimidin-2-ylamino)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
The InChIKey is FKJKNFGWMAWILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-27-20(26)15-8-9-19-17(14-15)16-6-2-3-7-18(16)25(19)13-5-12-24-21-22-10-4-11-23-21/h4,8-11,14H,2-3,5-7,12-13H2,1H3,(H,22,23,24).
What are the key properties of methyl 9-[3-(pyrimidin-2-ylamino)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
methyl 9-[3-(pyrimidin-2-ylamino)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate has a molecular weight of 364.45 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[3-(pyrimidin-2-ylamino)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate is sourced from PubChem (CID 57400726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).