2-[2-(4-chlorophenyl)ethylamino]-1-[6-(1-methylimidazol-4-yl)-1H-indol-3-yl]-2-phenylethanone

C28H25ClN4O — CID 139423125

IUPAC2-[2-(4-chlorophenyl)ethylamino]-1-[6-(1-methylimidazol-4-yl)-1H-indol-3-yl]-2-phenylethanone
SMILESCn1cnc(-c2ccc3c(C(=O)C(NCCc4ccc(Cl)cc4)c4ccccc4)c[nH]c3c2)c1
InChIInChI=1S/C28H25ClN4O/c1-33-17-26(32-18-33)21-9-12-23-24(16-31-25(23)15-21)28(34)27(20-5-3-2-4-6-20)30-14-13-19-7-10-22(29)11-8-19/h2-12,15-18,27,30-31H,13-14H2,1H3
InChIKeySNNIHRFXLBXFQB-UHFFFAOYSA-N
MW468.99 g/mol
LogP5.98
Rot. Bonds8

About 2-[2-(4-chlorophenyl)ethylamino]-1-[6-(1-methylimidazol-4-yl)-1H-indol-3-yl]-2-phenylethanone

2-[2-(4-chlorophenyl)ethylamino]-1-[6-(1-methylimidazol-4-yl)-1H-indol-3-yl]-2-phenylethanone (PubChem CID 139423125) has the molecular formula C28H25ClN4O and a molecular weight of 468.99 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)ethylamino]-1-[6-(1-methylimidazol-4-yl)-1H-indol-3-yl]-2-phenylethanone.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)ethylamino]-1-[6-(1-methylimidazol-4-yl)-1H-indol-3-yl]-2-phenylethanone
PubChem CID139423125
Molecular FormulaC28H25ClN4O
Molecular Weight468.99 g/mol
Exact Mass468.17
IUPAC Name2-[2-(4-chlorophenyl)ethylamino]-1-[6-(1-methylimidazol-4-yl)-1H-indol-3-yl]-2-phenylethanone
SMILESCn1cnc(-c2ccc3c(C(=O)C(NCCc4ccc(Cl)cc4)c4ccccc4)c[nH]c3c2)c1
InChIInChI=1S/C28H25ClN4O/c1-33-17-26(32-18-33)21-9-12-23-24(16-31-25(23)15-21)28(34)27(20-5-3-2-4-6-20)30-14-13-19-7-10-22(29)11-8-19/h2-12,15-18,27,30-31H,13-14H2,1H3
InChIKeySNNIHRFXLBXFQB-UHFFFAOYSA-N
XLogP5.98
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.99
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[2-(4-fluorophenyl)ethylamino]-2-phenyl-1-(6-pyridin-4-yl-1H-indol-3-yl)ethanone
CID 139423104
(2R)-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-[2-(6-methyl-3-pyridinyl)ethylamino]-2-phenylethanone
CID 158666858
(2R)-1-[6-(1-ethylpyrazol-4-yl)-1H-indol-3-yl]-2-[2-(4-methylphenyl)ethylamino]-2-phenylethanone
CID 159919528
methyl 4-[2-[[2-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzoate
CID 139416223
(2S)-2-[2-(6-amino-3-pyridinyl)ethylamino]-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-phenylethanone
CID 139422762
(2S)-2-[[(2S)-2-(4-chlorophenyl)propyl]amino]-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-phenylethanone
CID 139423133
(2S)-2-[2-(4-chlorophenyl)propylamino]-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-phenylethanone
CID 139422885
(2S)-1-(1H-indol-3-yl)-2-phenyl-2-[2-[4-(2H-triazol-4-yl)phenyl]ethylamino]ethanone
CID 139422935
(2S)-2-[2-(4-fluorophenyl)ethylamino]-2-phenyl-1-(6-phenylmethoxy-1H-indol-3-yl)ethanone
CID 139422927
4-[2-[[(1S)-2-[6-(4-methylpiperazin-1-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile
CID 139423008
N-[(2R)-2-hydroxypropyl]-3-[(2S)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indole-6-carboxamide
CID 160969332
3-[(2R)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-N-(2-pyrrolidin-1-ylethyl)-1H-indole-6-carboxamide
CID 158666863

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)ethylamino]-1-[6-(1-methylimidazol-4-yl)-1H-indol-3-yl]-2-phenylethanone?
The IUPAC name of 2-[2-(4-chlorophenyl)ethylamino]-1-[6-(1-methylimidazol-4-yl)-1H-indol-3-yl]-2-phenylethanone (CID 139423125) is 2-[2-(4-chlorophenyl)ethylamino]-1-[6-(1-methylimidazol-4-yl)-1H-indol-3-yl]-2-phenylethanone.
What is the SMILES notation for 2-[2-(4-chlorophenyl)ethylamino]-1-[6-(1-methylimidazol-4-yl)-1H-indol-3-yl]-2-phenylethanone?
The canonical SMILES for 2-[2-(4-chlorophenyl)ethylamino]-1-[6-(1-methylimidazol-4-yl)-1H-indol-3-yl]-2-phenylethanone is Cn1cnc(-c2ccc3c(C(=O)C(NCCc4ccc(Cl)cc4)c4ccccc4)c[nH]c3c2)c1.
What is the InChIKey of 2-[2-(4-chlorophenyl)ethylamino]-1-[6-(1-methylimidazol-4-yl)-1H-indol-3-yl]-2-phenylethanone?
The InChIKey is SNNIHRFXLBXFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN4O/c1-33-17-26(32-18-33)21-9-12-23-24(16-31-25(23)15-21)28(34)27(20-5-3-2-4-6-20)30-14-13-19-7-10-22(29)11-8-19/h2-12,15-18,27,30-31H,13-14H2,1H3.
What are the key properties of 2-[2-(4-chlorophenyl)ethylamino]-1-[6-(1-methylimidazol-4-yl)-1H-indol-3-yl]-2-phenylethanone?
2-[2-(4-chlorophenyl)ethylamino]-1-[6-(1-methylimidazol-4-yl)-1H-indol-3-yl]-2-phenylethanone has a molecular weight of 468.99 g/mol, XLogP of 5.98, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)ethylamino]-1-[6-(1-methylimidazol-4-yl)-1H-indol-3-yl]-2-phenylethanone is sourced from PubChem (CID 139423125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).