7-chloro-10-(2-pyrimidin-4-ylprop-1-enyl)-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indole

C21H21ClN4 — CID 75631217

IUPAC7-chloro-10-(2-pyrimidin-4-ylprop-1-enyl)-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indole
SMILESCC(=Cn1c2c(c3cc(Cl)ccc31)CN1CCCC1C2)c1ccncn1
InChIInChI=1S/C21H21ClN4/c1-14(19-6-7-23-13-24-19)11-26-20-5-4-15(22)9-17(20)18-12-25-8-2-3-16(25)10-21(18)26/h4-7,9,11,13,16H,2-3,8,10,12H2,1H3
InChIKeyWAACFXSWVFMXLQ-UHFFFAOYSA-N
MW364.88 g/mol
LogP4.62
Rot. Bonds2

About 7-chloro-10-(2-pyrimidin-4-ylprop-1-enyl)-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indole

7-chloro-10-(2-pyrimidin-4-ylprop-1-enyl)-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indole (PubChem CID 75631217) has the molecular formula C21H21ClN4 and a molecular weight of 364.88 g/mol. Its IUPAC name is 7-chloro-10-(2-pyrimidin-4-ylprop-1-enyl)-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indole.

Molecular Properties

Compound Name7-chloro-10-(2-pyrimidin-4-ylprop-1-enyl)-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indole
PubChem CID75631217
Molecular FormulaC21H21ClN4
Molecular Weight364.88 g/mol
Exact Mass364.15
IUPAC Name7-chloro-10-(2-pyrimidin-4-ylprop-1-enyl)-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indole
SMILESCC(=Cn1c2c(c3cc(Cl)ccc31)CN1CCCC1C2)c1ccncn1
InChIInChI=1S/C21H21ClN4/c1-14(19-6-7-23-13-24-19)11-26-20-5-4-15(22)9-17(20)18-12-25-8-2-3-16(25)10-21(18)26/h4-7,9,11,13,16H,2-3,8,10,12H2,1H3
InChIKeyWAACFXSWVFMXLQ-UHFFFAOYSA-N
XLogP4.62
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.88
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-N-ethylpiperidine-1-carboxamide
CID 16129582
Dorastine
CID 30530
Spiro(3H-indole-3,4'-piperidine), 5-chloro-1,2-dihydro-1-(1H-pyrrolo(2,3-d)pyrimidin-4-yl)-
CID 11702853
4-Chloro-5,7-diphenyl-7H-pyrrolo[2,3-d]pyrimidine
CID 2049536
6-(4-chlorobenzyl)-7-(3,3-dimethylbutyl)-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 9895628
(R)-2-(4-methyl-2-(pyrrolidin-1-yl)pyrimidin-5-yl)-6-(2-(2-methylpyrrolidin-1-yl)ethyl)quinoline
CID 11647025
4-[2-(4-Chlorophenyl)-7-dimethylaminomethylimidazo[1,2-a]pyridin-3-yl]pyrimidin-2-ylamine
CID 24745380
6-(4-chlorobenzyl)-7-neopentyl-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 44444205
1-N-[4-chloro-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
CID 49830280
8-Chloro-1-(4,4-difluoro-1-methylpyrrolidin-3-yl)-2-[(4-methyltriazol-1-yl)methyl]imidazo[4,5-c]quinoline
CID 142423813
5-chloro-4-(1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
CID 155557337
Mls000766143
CID 288286

Frequently Asked Questions

What is the IUPAC name of 7-chloro-10-(2-pyrimidin-4-ylprop-1-enyl)-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indole?
The IUPAC name of 7-chloro-10-(2-pyrimidin-4-ylprop-1-enyl)-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indole (CID 75631217) is 7-chloro-10-(2-pyrimidin-4-ylprop-1-enyl)-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indole.
What is the SMILES notation for 7-chloro-10-(2-pyrimidin-4-ylprop-1-enyl)-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indole?
The canonical SMILES for 7-chloro-10-(2-pyrimidin-4-ylprop-1-enyl)-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indole is CC(=Cn1c2c(c3cc(Cl)ccc31)CN1CCCC1C2)c1ccncn1.
What is the InChIKey of 7-chloro-10-(2-pyrimidin-4-ylprop-1-enyl)-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indole?
The InChIKey is WAACFXSWVFMXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4/c1-14(19-6-7-23-13-24-19)11-26-20-5-4-15(22)9-17(20)18-12-25-8-2-3-16(25)10-21(18)26/h4-7,9,11,13,16H,2-3,8,10,12H2,1H3.
What are the key properties of 7-chloro-10-(2-pyrimidin-4-ylprop-1-enyl)-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indole?
7-chloro-10-(2-pyrimidin-4-ylprop-1-enyl)-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indole has a molecular weight of 364.88 g/mol, XLogP of 4.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-10-(2-pyrimidin-4-ylprop-1-enyl)-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indole is sourced from PubChem (CID 75631217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).