1-[6,7-dichloro-9b-(6-chloro-1H-indol-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethanone

C21H16Cl3N3O2 — CID 166632999

IUPAC1-[6,7-dichloro-9b-(6-chloro-1H-indol-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
SMILESO=C(CO)N1CCC2=Nc3c(ccc(Cl)c3Cl)C2(c2c[nH]c3cc(Cl)ccc23)C1
InChIInChI=1S/C21H16Cl3N3O2/c22-11-1-2-12-14(8-25-16(12)7-11)21-10-27(18(29)9-28)6-5-17(21)26-20-13(21)3-4-15(23)19(20)24/h1-4,7-8,25,28H,5-6,9-10H2
InChIKeyDXFYVWCDQLFLFR-UHFFFAOYSA-N
MW448.74 g/mol
LogP4.72
Rot. Bonds2

About 1-[6,7-dichloro-9b-(6-chloro-1H-indol-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethanone

1-[6,7-dichloro-9b-(6-chloro-1H-indol-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethanone (PubChem CID 166632999) has the molecular formula C21H16Cl3N3O2 and a molecular weight of 448.74 g/mol. Its IUPAC name is 1-[6,7-dichloro-9b-(6-chloro-1H-indol-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[6,7-dichloro-9b-(6-chloro-1H-indol-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
PubChem CID166632999
Molecular FormulaC21H16Cl3N3O2
Molecular Weight448.74 g/mol
Exact Mass447.03
IUPAC Name1-[6,7-dichloro-9b-(6-chloro-1H-indol-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
SMILESO=C(CO)N1CCC2=Nc3c(ccc(Cl)c3Cl)C2(c2c[nH]c3cc(Cl)ccc23)C1
InChIInChI=1S/C21H16Cl3N3O2/c22-11-1-2-12-14(8-25-16(12)7-11)21-10-27(18(29)9-28)6-5-17(21)26-20-13(21)3-4-15(23)19(20)24/h1-4,7-8,25,28H,5-6,9-10H2
InChIKeyDXFYVWCDQLFLFR-UHFFFAOYSA-N
XLogP4.72
TPSA68.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.74
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[6,7-dichloro-9b-(6-chloro-1H-indol-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethanone with MolForge

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Related Compounds

1-[9-(6-aminopyridin-3-yl)-6,7-dichloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethan-1-one
CID 138393372
(s)-1-(6,7-Dichloro-1-methyl-1,3,4,5-tetrahydro-2h-pyrido[4,3-b]indol-2-yl)-2-methoxyethan-1-one
CID 170666990
(E)-3-(3,4-dichlorophenyl)-1-[4-[2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
CID 11627840
(E)-3-(3,4-dichlorophenyl)-1-[4-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
CID 9849217
(E)-N-(5-(4-(1H-indol-3-yl)piperidin-1-yl)pentyl)-3-(3,4-dichlorophenyl)acrylamide
CID 44296087
(E)-3-(3,4-dichlorophenyl)-1-[4-[1-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]prop-2-en-1-one
CID 44449030
cGAS inhibitor TDI007635
CID 139387817
1-(6,7-Dichloro-9-(1-methyl-1H-pyrazol-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2(5H)-yl)-2-hydroxyethanone
CID 139388865
(E)-3-(3,4-Dichloro-phenyl)-N-{4-[4-(1H-indol-3-yl)-piperidin-1-ylmethyl]-cyclohexyl}-acrylamide
CID 9870980
N-(5-(4-(1H-indol-3-yl)piperidin-1-yl)pentyl)-3-(3,4-dichlorophenyl)propanamide
CID 44296077
(E)-N-(4-(4-(1H-indol-3-yl)piperidin-1-yl)butyl)-3-(3,4-dichlorophenyl)acrylamide
CID 44296154
(E)-N-(3-(4-(1H-indol-3-yl)piperidin-1-yl)propyl)-3-(3,4-dichlorophenyl)acrylamide
CID 44296155

Frequently Asked Questions

What is the IUPAC name of 1-[6,7-dichloro-9b-(6-chloro-1H-indol-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethanone?
The IUPAC name of 1-[6,7-dichloro-9b-(6-chloro-1H-indol-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethanone (CID 166632999) is 1-[6,7-dichloro-9b-(6-chloro-1H-indol-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[6,7-dichloro-9b-(6-chloro-1H-indol-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[6,7-dichloro-9b-(6-chloro-1H-indol-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethanone is O=C(CO)N1CCC2=Nc3c(ccc(Cl)c3Cl)C2(c2c[nH]c3cc(Cl)ccc23)C1.
What is the InChIKey of 1-[6,7-dichloro-9b-(6-chloro-1H-indol-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethanone?
The InChIKey is DXFYVWCDQLFLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl3N3O2/c22-11-1-2-12-14(8-25-16(12)7-11)21-10-27(18(29)9-28)6-5-17(21)26-20-13(21)3-4-15(23)19(20)24/h1-4,7-8,25,28H,5-6,9-10H2.
What are the key properties of 1-[6,7-dichloro-9b-(6-chloro-1H-indol-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethanone?
1-[6,7-dichloro-9b-(6-chloro-1H-indol-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethanone has a molecular weight of 448.74 g/mol, XLogP of 4.72, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6,7-dichloro-9b-(6-chloro-1H-indol-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethanone is sourced from PubChem (CID 166632999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).