2-(8,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(3-propan-2-ylphenyl)acetamide

C23H25Cl2N3O — CID 22396861

IUPAC2-(8,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(3-propan-2-ylphenyl)acetamide
SMILESCC(C)c1cccc(NC(=O)Cn2c3c(c4c(Cl)cc(Cl)cc42)CCNCC3)c1
InChIInChI=1S/C23H25Cl2N3O/c1-14(2)15-4-3-5-17(10-15)27-22(29)13-28-20-7-9-26-8-6-18(20)23-19(25)11-16(24)12-21(23)28/h3-5,10-12,14,26H,6-9,13H2,1-2H3,(H,27,29)
InChIKeyGRUHDTWRGNWXFD-UHFFFAOYSA-N
MW430.38 g/mol
LogP5.40
Rot. Bonds4

About 2-(8,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(3-propan-2-ylphenyl)acetamide

2-(8,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(3-propan-2-ylphenyl)acetamide (PubChem CID 22396861) has the molecular formula C23H25Cl2N3O and a molecular weight of 430.38 g/mol. Its IUPAC name is 2-(8,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(3-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-(8,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(3-propan-2-ylphenyl)acetamide
PubChem CID22396861
Molecular FormulaC23H25Cl2N3O
Molecular Weight430.38 g/mol
Exact Mass429.14
IUPAC Name2-(8,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(3-propan-2-ylphenyl)acetamide
SMILESCC(C)c1cccc(NC(=O)Cn2c3c(c4c(Cl)cc(Cl)cc42)CCNCC3)c1
InChIInChI=1S/C23H25Cl2N3O/c1-14(2)15-4-3-5-17(10-15)27-22(29)13-28-20-7-9-26-8-6-18(20)23-19(25)11-16(24)12-21(23)28/h3-5,10-12,14,26H,6-9,13H2,1-2H3,(H,27,29)
InChIKeyGRUHDTWRGNWXFD-UHFFFAOYSA-N
XLogP5.40
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.38
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(9,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-phenylacetamide;hydrochloride
CID 22396879
2-piperazin-1-yl-N-(3-propan-2-ylphenyl)acetamide
CID 29009163
2-(1,4-diazepan-1-yl)-N-(3-propan-2-ylphenyl)acetamide
CID 43348732
N-(3-methylphenyl)-2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)acetamide
CID 21129490
2-[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]-N-(3-propan-2-ylphenyl)acetamide
CID 119914970
2-[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]-N-(3-propan-2-ylphenyl)acetamide;hydrochloride
CID 119914969
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(3-propan-2-ylphenyl)acetamide
CID 42236857
2-[(3R)-3-methylpiperazin-1-yl]-N-(3-propan-2-ylphenyl)acetamide
CID 104975859
2-(3-aminopiperidin-1-yl)-N-(3-propan-2-ylphenyl)acetamide
CID 61295961
2-[4-(hydroxymethyl)piperidin-1-yl]-N-(3-propan-2-ylphenyl)acetamide
CID 60768456
2-[(4R)-4-(3-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-(3-propan-2-ylphenyl)acetamide
CID 94215832
2-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]-N-(3-propan-2-ylphenyl)acetamide
CID 134045501

Frequently Asked Questions

What is the IUPAC name of 2-(8,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(3-propan-2-ylphenyl)acetamide?
The IUPAC name of 2-(8,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(3-propan-2-ylphenyl)acetamide (CID 22396861) is 2-(8,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(3-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-(8,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(3-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-(8,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(3-propan-2-ylphenyl)acetamide is CC(C)c1cccc(NC(=O)Cn2c3c(c4c(Cl)cc(Cl)cc42)CCNCC3)c1.
What is the InChIKey of 2-(8,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(3-propan-2-ylphenyl)acetamide?
The InChIKey is GRUHDTWRGNWXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N3O/c1-14(2)15-4-3-5-17(10-15)27-22(29)13-28-20-7-9-26-8-6-18(20)23-19(25)11-16(24)12-21(23)28/h3-5,10-12,14,26H,6-9,13H2,1-2H3,(H,27,29).
What are the key properties of 2-(8,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(3-propan-2-ylphenyl)acetamide?
2-(8,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(3-propan-2-ylphenyl)acetamide has a molecular weight of 430.38 g/mol, XLogP of 5.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(3-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 22396861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).