3-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-5,9b-dihydro-4aH-pyrimido[5,4-b]indol-4-one

C24H28ClN5O2 — CID 44586085

IUPAC3-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-5,9b-dihydro-4aH-pyrimido[5,4-b]indol-4-one
SMILESCOc1ccc(Cl)cc1N1CCN(CCN2C(=O)C3Nc4ccccc4C3N=C2C)CC1
InChIInChI=1S/C24H28ClN5O2/c1-16-26-22-18-5-3-4-6-19(18)27-23(22)24(31)30(16)14-11-28-9-12-29(13-10-28)20-15-17(25)7-8-21(20)32-2/h3-8,15,22-23,27H,9-14H2,1-2H3
InChIKeyXBSVKIOQYVXNIB-UHFFFAOYSA-N
MW453.97 g/mol
LogP3.27
Rot. Bonds5

About 3-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-5,9b-dihydro-4aH-pyrimido[5,4-b]indol-4-one

3-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-5,9b-dihydro-4aH-pyrimido[5,4-b]indol-4-one (PubChem CID 44586085) has the molecular formula C24H28ClN5O2 and a molecular weight of 453.97 g/mol. Its IUPAC name is 3-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-5,9b-dihydro-4aH-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name3-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-5,9b-dihydro-4aH-pyrimido[5,4-b]indol-4-one
PubChem CID44586085
Molecular FormulaC24H28ClN5O2
Molecular Weight453.97 g/mol
Exact Mass453.19
IUPAC Name3-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-5,9b-dihydro-4aH-pyrimido[5,4-b]indol-4-one
SMILESCOc1ccc(Cl)cc1N1CCN(CCN2C(=O)C3Nc4ccccc4C3N=C2C)CC1
InChIInChI=1S/C24H28ClN5O2/c1-16-26-22-18-5-3-4-6-19(18)27-23(22)24(31)30(16)14-11-28-9-12-29(13-10-28)20-15-17(25)7-8-21(20)32-2/h3-8,15,22-23,27H,9-14H2,1-2H3
InChIKeyXBSVKIOQYVXNIB-UHFFFAOYSA-N
XLogP3.27
TPSA60.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.97
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-5,9b-dihydro-4aH-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 3-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-5,9b-dihydro-4aH-pyrimido[5,4-b]indol-4-one (CID 44586085) is 3-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-5,9b-dihydro-4aH-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 3-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-5,9b-dihydro-4aH-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 3-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-5,9b-dihydro-4aH-pyrimido[5,4-b]indol-4-one is COc1ccc(Cl)cc1N1CCN(CCN2C(=O)C3Nc4ccccc4C3N=C2C)CC1.
What is the InChIKey of 3-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-5,9b-dihydro-4aH-pyrimido[5,4-b]indol-4-one?
The InChIKey is XBSVKIOQYVXNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O2/c1-16-26-22-18-5-3-4-6-19(18)27-23(22)24(31)30(16)14-11-28-9-12-29(13-10-28)20-15-17(25)7-8-21(20)32-2/h3-8,15,22-23,27H,9-14H2,1-2H3.
What are the key properties of 3-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-5,9b-dihydro-4aH-pyrimido[5,4-b]indol-4-one?
3-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-5,9b-dihydro-4aH-pyrimido[5,4-b]indol-4-one has a molecular weight of 453.97 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-5,9b-dihydro-4aH-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 44586085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).