4-chloro-9-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydropyrimido[4,5-b]indole

C18H18ClN3O — CID 118625590

IUPAC4-chloro-9-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydropyrimido[4,5-b]indole
SMILESCOc1cccc(Cn2c3c(c4c(Cl)ncnc42)CCCC3)c1
InChIInChI=1S/C18H18ClN3O/c1-23-13-6-4-5-12(9-13)10-22-15-8-3-2-7-14(15)16-17(19)20-11-21-18(16)22/h4-6,9,11H,2-3,7-8,10H2,1H3
InChIKeyDYSNEZUORHFWNJ-UHFFFAOYSA-N
MW327.81 g/mol
LogP4.02
Rot. Bonds3

About 4-chloro-9-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydropyrimido[4,5-b]indole

4-chloro-9-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydropyrimido[4,5-b]indole (PubChem CID 118625590) has the molecular formula C18H18ClN3O and a molecular weight of 327.81 g/mol. Its IUPAC name is 4-chloro-9-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydropyrimido[4,5-b]indole.

Molecular Properties

Compound Name4-chloro-9-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydropyrimido[4,5-b]indole
PubChem CID118625590
Molecular FormulaC18H18ClN3O
Molecular Weight327.81 g/mol
Exact Mass327.11
IUPAC Name4-chloro-9-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydropyrimido[4,5-b]indole
SMILESCOc1cccc(Cn2c3c(c4c(Cl)ncnc42)CCCC3)c1
InChIInChI=1S/C18H18ClN3O/c1-23-13-6-4-5-12(9-13)10-22-15-8-3-2-7-14(15)16-17(19)20-11-21-18(16)22/h4-6,9,11H,2-3,7-8,10H2,1H3
InChIKeyDYSNEZUORHFWNJ-UHFFFAOYSA-N
XLogP4.02
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-chloro-9-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydropyrimido[4,5-b]indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-benzyl-N-(3-chlorophenyl)-5,6,7,8-tetrahydropyrimido[4,5-b]indol-4-amine
CID 10834181
1-[(3-methoxyphenyl)methyl]-3-methyl-N-propan-2-yl-4,5,6,7-tetrahydroindole-2-carboxamide
CID 42789664
[1-[(3-methoxyphenyl)methyl]-3-methyl-4,5,6,7-tetrahydroindol-2-yl]-pyrrolidin-1-ylmethanone
CID 42789667
4-chloro-5-[(3-methoxyphenyl)methyl]-6-methylpyrimidine
CID 87167555
1-[(3-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine
CID 2873492
2-[(4-chlorophenyl)methyl]-6-[(3-methoxyphenyl)methyl]-1,2,6-thiadiazinane 1,1-dioxide
CID 53003763
4-chloro-5-[(3-methoxyphenyl)methyl]-6-(trifluoromethyl)pyrimidine
CID 132590511
6-chloro-8-cyclopentyl-9-[(4-methoxyphenyl)methyl]purine
CID 139327350
1-[(4-ethoxyphenyl)methyl]-4-[(3-methoxyphenyl)methyl]piperazine
CID 2168286
3-[(3-methoxyphenyl)methyl]-2-methylimidazo[4,5-b]pyridine
CID 117166254
N-(3-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;hydrochloride
CID 44635683
1-[(2,6-dichlorophenyl)methyl]-4-[(3-methoxyphenyl)methyl]piperazine
CID 22195001

Frequently Asked Questions

What is the IUPAC name of 4-chloro-9-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydropyrimido[4,5-b]indole?
The IUPAC name of 4-chloro-9-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydropyrimido[4,5-b]indole (CID 118625590) is 4-chloro-9-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydropyrimido[4,5-b]indole.
What is the SMILES notation for 4-chloro-9-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydropyrimido[4,5-b]indole?
The canonical SMILES for 4-chloro-9-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydropyrimido[4,5-b]indole is COc1cccc(Cn2c3c(c4c(Cl)ncnc42)CCCC3)c1.
What is the InChIKey of 4-chloro-9-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydropyrimido[4,5-b]indole?
The InChIKey is DYSNEZUORHFWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O/c1-23-13-6-4-5-12(9-13)10-22-15-8-3-2-7-14(15)16-17(19)20-11-21-18(16)22/h4-6,9,11H,2-3,7-8,10H2,1H3.
What are the key properties of 4-chloro-9-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydropyrimido[4,5-b]indole?
4-chloro-9-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydropyrimido[4,5-b]indole has a molecular weight of 327.81 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-9-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydropyrimido[4,5-b]indole is sourced from PubChem (CID 118625590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).