N-(3-bromophenyl)-9-[2-(diethylamino)ethyl]-6-methoxypyrimido[4,5-b]indol-4-amine

C23H26BrN5O — CID 5328398

IUPACN-(3-bromophenyl)-9-[2-(diethylamino)ethyl]-6-methoxypyrimido[4,5-b]indol-4-amine
SMILESCCN(CC)CCn1c2ccc(OC)cc2c2c(Nc3cccc(Br)c3)ncnc21
InChIInChI=1S/C23H26BrN5O/c1-4-28(5-2)11-12-29-20-10-9-18(30-3)14-19(20)21-22(25-15-26-23(21)29)27-17-8-6-7-16(24)13-17/h6-10,13-15H,4-5,11-12H2,1-3H3,(H,25,26,27)
InChIKeyKGOOHLRXQJDOJF-UHFFFAOYSA-N
MW468.40 g/mol
LogP5.44
Rot. Bonds8

About N-(3-bromophenyl)-9-[2-(diethylamino)ethyl]-6-methoxypyrimido[4,5-b]indol-4-amine

N-(3-bromophenyl)-9-[2-(diethylamino)ethyl]-6-methoxypyrimido[4,5-b]indol-4-amine (PubChem CID 5328398) has the molecular formula C23H26BrN5O and a molecular weight of 468.40 g/mol. Its IUPAC name is N-(3-bromophenyl)-9-[2-(diethylamino)ethyl]-6-methoxypyrimido[4,5-b]indol-4-amine.

Molecular Properties

Compound NameN-(3-bromophenyl)-9-[2-(diethylamino)ethyl]-6-methoxypyrimido[4,5-b]indol-4-amine
PubChem CID5328398
Molecular FormulaC23H26BrN5O
Molecular Weight468.40 g/mol
Exact Mass467.13
IUPAC NameN-(3-bromophenyl)-9-[2-(diethylamino)ethyl]-6-methoxypyrimido[4,5-b]indol-4-amine
SMILESCCN(CC)CCn1c2ccc(OC)cc2c2c(Nc3cccc(Br)c3)ncnc21
InChIInChI=1S/C23H26BrN5O/c1-4-28(5-2)11-12-29-20-10-9-18(30-3)14-19(20)21-22(25-15-26-23(21)29)27-17-8-6-7-16(24)13-17/h6-10,13-15H,4-5,11-12H2,1-3H3,(H,25,26,27)
InChIKeyKGOOHLRXQJDOJF-UHFFFAOYSA-N
XLogP5.44
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.40
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-9-[2-(diethylamino)ethyl]-6-methoxypyrimido[4,5-b]indol-4-amine?
The IUPAC name of N-(3-bromophenyl)-9-[2-(diethylamino)ethyl]-6-methoxypyrimido[4,5-b]indol-4-amine (CID 5328398) is N-(3-bromophenyl)-9-[2-(diethylamino)ethyl]-6-methoxypyrimido[4,5-b]indol-4-amine.
What is the SMILES notation for N-(3-bromophenyl)-9-[2-(diethylamino)ethyl]-6-methoxypyrimido[4,5-b]indol-4-amine?
The canonical SMILES for N-(3-bromophenyl)-9-[2-(diethylamino)ethyl]-6-methoxypyrimido[4,5-b]indol-4-amine is CCN(CC)CCn1c2ccc(OC)cc2c2c(Nc3cccc(Br)c3)ncnc21.
What is the InChIKey of N-(3-bromophenyl)-9-[2-(diethylamino)ethyl]-6-methoxypyrimido[4,5-b]indol-4-amine?
The InChIKey is KGOOHLRXQJDOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN5O/c1-4-28(5-2)11-12-29-20-10-9-18(30-3)14-19(20)21-22(25-15-26-23(21)29)27-17-8-6-7-16(24)13-17/h6-10,13-15H,4-5,11-12H2,1-3H3,(H,25,26,27).
What are the key properties of N-(3-bromophenyl)-9-[2-(diethylamino)ethyl]-6-methoxypyrimido[4,5-b]indol-4-amine?
N-(3-bromophenyl)-9-[2-(diethylamino)ethyl]-6-methoxypyrimido[4,5-b]indol-4-amine has a molecular weight of 468.40 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-9-[2-(diethylamino)ethyl]-6-methoxypyrimido[4,5-b]indol-4-amine is sourced from PubChem (CID 5328398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).