1-[6,7-dichloro-9b-(1H-indol-3-yl)-3,4,4a,5-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethanone

C21H19Cl2N3O2 — CID 166631087

IUPAC1-[6,7-dichloro-9b-(1H-indol-3-yl)-3,4,4a,5-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
SMILESO=C(CO)N1CCC2Nc3c(ccc(Cl)c3Cl)C2(c2c[nH]c3ccccc23)C1
InChIInChI=1S/C21H19Cl2N3O2/c22-15-6-5-13-20(19(15)23)25-17-7-8-26(18(28)10-27)11-21(13,17)14-9-24-16-4-2-1-3-12(14)16/h1-6,9,17,24-25,27H,7-8,10-11H2
InChIKeyMRUACNQRWUCHKC-UHFFFAOYSA-N
MW416.31 g/mol
LogP3.78
Rot. Bonds2

About 1-[6,7-dichloro-9b-(1H-indol-3-yl)-3,4,4a,5-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethanone

1-[6,7-dichloro-9b-(1H-indol-3-yl)-3,4,4a,5-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethanone (PubChem CID 166631087) has the molecular formula C21H19Cl2N3O2 and a molecular weight of 416.31 g/mol. Its IUPAC name is 1-[6,7-dichloro-9b-(1H-indol-3-yl)-3,4,4a,5-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[6,7-dichloro-9b-(1H-indol-3-yl)-3,4,4a,5-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
PubChem CID166631087
Molecular FormulaC21H19Cl2N3O2
Molecular Weight416.31 g/mol
Exact Mass415.09
IUPAC Name1-[6,7-dichloro-9b-(1H-indol-3-yl)-3,4,4a,5-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
SMILESO=C(CO)N1CCC2Nc3c(ccc(Cl)c3Cl)C2(c2c[nH]c3ccccc23)C1
InChIInChI=1S/C21H19Cl2N3O2/c22-15-6-5-13-20(19(15)23)25-17-7-8-26(18(28)10-27)11-21(13,17)14-9-24-16-4-2-1-3-12(14)16/h1-6,9,17,24-25,27H,7-8,10-11H2
InChIKeyMRUACNQRWUCHKC-UHFFFAOYSA-N
XLogP3.78
TPSA68.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.31
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[6,7-dichloro-9-(1H-pyrazol-4-yl)-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethan-1-one
CID 138393371
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)-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-(1H-indol-3-yl)-3,4,4a,5-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethanone?
The IUPAC name of 1-[6,7-dichloro-9b-(1H-indol-3-yl)-3,4,4a,5-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethanone (CID 166631087) is 1-[6,7-dichloro-9b-(1H-indol-3-yl)-3,4,4a,5-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[6,7-dichloro-9b-(1H-indol-3-yl)-3,4,4a,5-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[6,7-dichloro-9b-(1H-indol-3-yl)-3,4,4a,5-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethanone is O=C(CO)N1CCC2Nc3c(ccc(Cl)c3Cl)C2(c2c[nH]c3ccccc23)C1.
What is the InChIKey of 1-[6,7-dichloro-9b-(1H-indol-3-yl)-3,4,4a,5-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethanone?
The InChIKey is MRUACNQRWUCHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3O2/c22-15-6-5-13-20(19(15)23)25-17-7-8-26(18(28)10-27)11-21(13,17)14-9-24-16-4-2-1-3-12(14)16/h1-6,9,17,24-25,27H,7-8,10-11H2.
What are the key properties of 1-[6,7-dichloro-9b-(1H-indol-3-yl)-3,4,4a,5-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethanone?
1-[6,7-dichloro-9b-(1H-indol-3-yl)-3,4,4a,5-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethanone has a molecular weight of 416.31 g/mol, XLogP of 3.78, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6,7-dichloro-9b-(1H-indol-3-yl)-3,4,4a,5-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethanone is sourced from PubChem (CID 166631087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).