7-bromo-2-chloro-4-piperazin-1-yl-5H-pyrimido[5,4-b]indole;7-bromo-2,4-dichloro-5H-pyrimido[5,4-b]indole

C24H17Br2Cl3N8 — CID 157185776

IUPAC7-bromo-2-chloro-4-piperazin-1-yl-5H-pyrimido[5,4-b]indole;7-bromo-2,4-dichloro-5H-pyrimido[5,4-b]indole
SMILESClc1nc(Cl)c2[nH]c3cc(Br)ccc3c2n1.Clc1nc(N2CCNCC2)c2[nH]c3cc(Br)ccc3c2n1
InChIInChI=1S/C14H13BrClN5.C10H4BrCl2N3/c15-8-1-2-9-10(7-8)18-12-11(9)19-14(16)20-13(12)21-5-3-17-4-6-21;11-4-1-2-5-6(3-4)14-8-7(5)15-10(13)16-9(8)12/h1-2,7,17-18H,3-6H2;1-3,14H
InChIKeyAPCGZUWOGODNJH-UHFFFAOYSA-N
MW683.62 g/mol
LogP7.12
Rot. Bonds1

About 7-bromo-2-chloro-4-piperazin-1-yl-5H-pyrimido[5,4-b]indole;7-bromo-2,4-dichloro-5H-pyrimido[5,4-b]indole

7-bromo-2-chloro-4-piperazin-1-yl-5H-pyrimido[5,4-b]indole;7-bromo-2,4-dichloro-5H-pyrimido[5,4-b]indole (PubChem CID 157185776) has the molecular formula C24H17Br2Cl3N8 and a molecular weight of 683.62 g/mol. Its IUPAC name is 7-bromo-2-chloro-4-piperazin-1-yl-5H-pyrimido[5,4-b]indole;7-bromo-2,4-dichloro-5H-pyrimido[5,4-b]indole.

Molecular Properties

Compound Name7-bromo-2-chloro-4-piperazin-1-yl-5H-pyrimido[5,4-b]indole;7-bromo-2,4-dichloro-5H-pyrimido[5,4-b]indole
PubChem CID157185776
Molecular FormulaC24H17Br2Cl3N8
Molecular Weight683.62 g/mol
Exact Mass679.90
IUPAC Name7-bromo-2-chloro-4-piperazin-1-yl-5H-pyrimido[5,4-b]indole;7-bromo-2,4-dichloro-5H-pyrimido[5,4-b]indole
SMILESClc1nc(Cl)c2[nH]c3cc(Br)ccc3c2n1.Clc1nc(N2CCNCC2)c2[nH]c3cc(Br)ccc3c2n1
InChIInChI=1S/C14H13BrClN5.C10H4BrCl2N3/c15-8-1-2-9-10(7-8)18-12-11(9)19-14(16)20-13(12)21-5-3-17-4-6-21;11-4-1-2-5-6(3-4)14-8-7(5)15-10(13)16-9(8)12/h1-2,7,17-18H,3-6H2;1-3,14H
InChIKeyAPCGZUWOGODNJH-UHFFFAOYSA-N
XLogP7.12
TPSA98.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.62
LogP ≤ 57.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 7-bromo-2-chloro-4-piperazin-1-yl-5H-pyrimido[5,4-b]indole;7-bromo-2,4-dichloro-5H-pyrimido[5,4-b]indole with MolForge

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Related Compounds

7-bromo-2-(2-chlorophenyl)-N-methyl-3H-imidazo[4,5-c]quinolin-4-amine
CID 71583873
7-bromo-2-(2-chlorophenyl)-N,N-dimethyl-3H-imidazo[4,5-c]quinolin-4-amine
CID 71583874
7-bromo-2-(2-chlorophenyl)-3H-imidazo[4,5-c]quinolin-4-amine
CID 71583872
2-(3-bromo-1H-indol-2-yl)-N-(3-piperidin-1-ylpropyl)quinazolin-4-amine
CID 145951522
2-(3-chloro-1H-indol-2-yl)-N-(2-piperidin-1-ylethyl)quinazolin-4-amine
CID 145952055
2-(3-bromo-1H-indol-2-yl)-N-(3-pyrrolidin-1-ylpropyl)quinazolin-4-amine
CID 145953428
2-(3-chloro-1H-indol-2-yl)-N-(3-pyrrolidin-1-ylpropyl)quinazolin-4-amine
CID 145954097
2-(3-bromo-1H-indol-2-yl)-N-(2-pyrrolidin-1-ylethyl)quinazolin-4-amine
CID 145954573
2-(3-bromo-1H-indol-2-yl)-N-(2-piperidin-1-ylethyl)quinazolin-4-amine
CID 145957376
2-(3-chloro-1H-indol-2-yl)-N-(2-pyrrolidin-1-ylethyl)quinazolin-4-amine
CID 145958586
1-(3-Bromophenyl)-2-(4,6-dichloropyrimidin-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 46855000
3-(4-Bromophenyl)-5-(4-chlorophenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10,12,14-hexaene
CID 155519041

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-chloro-4-piperazin-1-yl-5H-pyrimido[5,4-b]indole;7-bromo-2,4-dichloro-5H-pyrimido[5,4-b]indole?
The IUPAC name of 7-bromo-2-chloro-4-piperazin-1-yl-5H-pyrimido[5,4-b]indole;7-bromo-2,4-dichloro-5H-pyrimido[5,4-b]indole (CID 157185776) is 7-bromo-2-chloro-4-piperazin-1-yl-5H-pyrimido[5,4-b]indole;7-bromo-2,4-dichloro-5H-pyrimido[5,4-b]indole.
What is the SMILES notation for 7-bromo-2-chloro-4-piperazin-1-yl-5H-pyrimido[5,4-b]indole;7-bromo-2,4-dichloro-5H-pyrimido[5,4-b]indole?
The canonical SMILES for 7-bromo-2-chloro-4-piperazin-1-yl-5H-pyrimido[5,4-b]indole;7-bromo-2,4-dichloro-5H-pyrimido[5,4-b]indole is Clc1nc(Cl)c2[nH]c3cc(Br)ccc3c2n1.Clc1nc(N2CCNCC2)c2[nH]c3cc(Br)ccc3c2n1.
What is the InChIKey of 7-bromo-2-chloro-4-piperazin-1-yl-5H-pyrimido[5,4-b]indole;7-bromo-2,4-dichloro-5H-pyrimido[5,4-b]indole?
The InChIKey is APCGZUWOGODNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClN5.C10H4BrCl2N3/c15-8-1-2-9-10(7-8)18-12-11(9)19-14(16)20-13(12)21-5-3-17-4-6-21;11-4-1-2-5-6(3-4)14-8-7(5)15-10(13)16-9(8)12/h1-2,7,17-18H,3-6H2;1-3,14H.
What are the key properties of 7-bromo-2-chloro-4-piperazin-1-yl-5H-pyrimido[5,4-b]indole;7-bromo-2,4-dichloro-5H-pyrimido[5,4-b]indole?
7-bromo-2-chloro-4-piperazin-1-yl-5H-pyrimido[5,4-b]indole;7-bromo-2,4-dichloro-5H-pyrimido[5,4-b]indole has a molecular weight of 683.62 g/mol, XLogP of 7.12, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-chloro-4-piperazin-1-yl-5H-pyrimido[5,4-b]indole;7-bromo-2,4-dichloro-5H-pyrimido[5,4-b]indole is sourced from PubChem (CID 157185776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).