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

C23H21Cl2N3O3 — CID 166635354

IUPAC[2-[6,7-dichloro-9b-(1H-indol-3-yl)-3,4,4a,5-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)N1CCC2Nc3c(ccc(Cl)c3Cl)C2(c2c[nH]c3ccccc23)C1
InChIInChI=1S/C23H21Cl2N3O3/c1-13(29)31-11-20(30)28-9-8-19-23(12-28,15-6-7-17(24)21(25)22(15)27-19)16-10-26-18-5-3-2-4-14(16)18/h2-7,10,19,26-27H,8-9,11-12H2,1H3
InChIKeyTYMKZJNWJJHJNC-UHFFFAOYSA-N
MW458.35 g/mol
LogP4.35
Rot. Bonds3

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

[2-[6,7-dichloro-9b-(1H-indol-3-yl)-3,4,4a,5-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-2-oxoethyl] acetate (PubChem CID 166635354) has the molecular formula C23H21Cl2N3O3 and a molecular weight of 458.35 g/mol. Its IUPAC name is [2-[6,7-dichloro-9b-(1H-indol-3-yl)-3,4,4a,5-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[6,7-dichloro-9b-(1H-indol-3-yl)-3,4,4a,5-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-2-oxoethyl] acetate
PubChem CID166635354
Molecular FormulaC23H21Cl2N3O3
Molecular Weight458.35 g/mol
Exact Mass457.10
IUPAC Name[2-[6,7-dichloro-9b-(1H-indol-3-yl)-3,4,4a,5-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)N1CCC2Nc3c(ccc(Cl)c3Cl)C2(c2c[nH]c3ccccc23)C1
InChIInChI=1S/C23H21Cl2N3O3/c1-13(29)31-11-20(30)28-9-8-19-23(12-28,15-6-7-17(24)21(25)22(15)27-19)16-10-26-18-5-3-2-4-14(16)18/h2-7,10,19,26-27H,8-9,11-12H2,1H3
InChIKeyTYMKZJNWJJHJNC-UHFFFAOYSA-N
XLogP4.35
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.35
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-[6,7-dichloro-9b-(1H-indol-3-yl)-3,4,4a,5-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-2-oxoethyl] acetate with MolForge

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Related Compounds

(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)-N-(3-(4-(1H-indol-3-yl)piperidin-1-yl)propyl)-3-(3,4-dichlorophenyl)acrylamide
CID 44296155
(E)-3-(3,4-dichlorophenyl)-N-[5-[3-(1H-indol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]pentyl]prop-2-enamide
CID 44533365
(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[3-(4-phenylpiperidin-1-yl)propyl]penta-2,4-dienamide
CID 44533394
(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[1-(3-phenylpropyl)piperidin-4-yl]penta-2,4-dienamide
CID 44533817
(E)-3-(3,4-dichlorophenyl)-1-[4-[[3-(1H-indol-3-yl)propyl-methylamino]methyl]piperidin-1-yl]prop-2-en-1-one
CID 44534315
methyl 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]amino]acetate
CID 44534546
4-[4-[[1-[(4-Chlorophenyl)methyl]indol-3-yl]methylamino]phenyl]morpholin-3-one
CID 164627412
(E)-3-(3,4-dichlorophenyl)-1-[4-(1H-indol-3-ylmethylamino)piperidin-1-yl]prop-2-en-1-one
CID 44526869
1-[6,7-dichloro-9b-(1H-indol-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
CID 166630700
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
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

Frequently Asked Questions

What is the IUPAC name of [2-[6,7-dichloro-9b-(1H-indol-3-yl)-3,4,4a,5-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[6,7-dichloro-9b-(1H-indol-3-yl)-3,4,4a,5-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-2-oxoethyl] acetate (CID 166635354) is [2-[6,7-dichloro-9b-(1H-indol-3-yl)-3,4,4a,5-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[6,7-dichloro-9b-(1H-indol-3-yl)-3,4,4a,5-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[6,7-dichloro-9b-(1H-indol-3-yl)-3,4,4a,5-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)N1CCC2Nc3c(ccc(Cl)c3Cl)C2(c2c[nH]c3ccccc23)C1.
What is the InChIKey of [2-[6,7-dichloro-9b-(1H-indol-3-yl)-3,4,4a,5-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-2-oxoethyl] acetate?
The InChIKey is TYMKZJNWJJHJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N3O3/c1-13(29)31-11-20(30)28-9-8-19-23(12-28,15-6-7-17(24)21(25)22(15)27-19)16-10-26-18-5-3-2-4-14(16)18/h2-7,10,19,26-27H,8-9,11-12H2,1H3.
What are the key properties of [2-[6,7-dichloro-9b-(1H-indol-3-yl)-3,4,4a,5-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-2-oxoethyl] acetate?
[2-[6,7-dichloro-9b-(1H-indol-3-yl)-3,4,4a,5-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-2-oxoethyl] acetate has a molecular weight of 458.35 g/mol, XLogP of 4.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6,7-dichloro-9b-(1H-indol-3-yl)-3,4,4a,5-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 166635354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).