1-[4-[2-(9,9a-dihydro-8H-cycloocta[d]imidazol-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-(methylamino)ethanone

C28H35N5O — CID 163971159

IUPAC1-[4-[2-(9,9a-dihydro-8H-cycloocta[d]imidazol-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-(methylamino)ethanone
SMILESCNCC(=O)N1CCC(c2ccc3[nH]c(C4=CCCC5N=CN=C5C=C4)c(C(C)C)c3c2)CC1
InChIInChI=1S/C28H35N5O/c1-18(2)27-22-15-21(19-11-13-33(14-12-19)26(34)16-29-3)8-9-23(22)32-28(27)20-5-4-6-24-25(10-7-20)31-17-30-24/h5,7-10,15,17-19,24,29,32H,4,6,11-14,16H2,1-3H3
InChIKeySQCGDHAOKKBUKH-UHFFFAOYSA-N
MW457.62 g/mol
LogP4.80
Rot. Bonds5

About 1-[4-[2-(9,9a-dihydro-8H-cycloocta[d]imidazol-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-(methylamino)ethanone

1-[4-[2-(9,9a-dihydro-8H-cycloocta[d]imidazol-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-(methylamino)ethanone (PubChem CID 163971159) has the molecular formula C28H35N5O and a molecular weight of 457.62 g/mol. Its IUPAC name is 1-[4-[2-(9,9a-dihydro-8H-cycloocta[d]imidazol-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-(methylamino)ethanone.

Molecular Properties

Compound Name1-[4-[2-(9,9a-dihydro-8H-cycloocta[d]imidazol-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-(methylamino)ethanone
PubChem CID163971159
Molecular FormulaC28H35N5O
Molecular Weight457.62 g/mol
Exact Mass457.28
IUPAC Name1-[4-[2-(9,9a-dihydro-8H-cycloocta[d]imidazol-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-(methylamino)ethanone
SMILESCNCC(=O)N1CCC(c2ccc3[nH]c(C4=CCCC5N=CN=C5C=C4)c(C(C)C)c3c2)CC1
InChIInChI=1S/C28H35N5O/c1-18(2)27-22-15-21(19-11-13-33(14-12-19)26(34)16-29-3)8-9-23(22)32-28(27)20-5-4-6-24-25(10-7-20)31-17-30-24/h5,7-10,15,17-19,24,29,32H,4,6,11-14,16H2,1-3H3
InChIKeySQCGDHAOKKBUKH-UHFFFAOYSA-N
XLogP4.80
TPSA72.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[4-[2-(9,9a-dihydro-8H-cycloocta[d]imidazol-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-(methylamino)ethanone with MolForge

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Related Compounds

4-[[4-[2-[(4Z,6E)-9,9a-dihydro-8H-cycloocta[d]imidazol-6-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]methyl]-1,3-oxazole
CID 145431980
1-[4-[2-(5-methoxy-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-(methylamino)ethanone
CID 142593746
2-(2-hydroxypropylamino)-1-[4-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone
CID 155802604
(4Z,6E)-4-methyl-6-[5-[1-[1-(6-methylpyridazin-3-yl)ethyl]piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-9,9a-dihydro-8H-cycloocta[d]imidazole
CID 145431802
1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-[(1-methylcyclopropyl)methylamino]ethanone
CID 134329917
1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-[(2-hydroxy-2-methylpropyl)amino]ethanone
CID 134330047
(4E,6E)-6-[5-[1-(oxetan-3-yl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-9,9a-dihydro-8H-cycloocta[d]imidazole-4-carbonitrile
CID 145431865
1-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]ethanone
CID 134230349
2-[cyclopropyl(methyl)amino]-1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone
CID 134329487
1-[3-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-(methylamino)ethanone
CID 154639455
4-amino-1-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]butan-1-one
CID 134230298
5-[5-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-1,3,6-trimethylpyridin-2-one
CID 137469494

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(9,9a-dihydro-8H-cycloocta[d]imidazol-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-(methylamino)ethanone?
The IUPAC name of 1-[4-[2-(9,9a-dihydro-8H-cycloocta[d]imidazol-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-(methylamino)ethanone (CID 163971159) is 1-[4-[2-(9,9a-dihydro-8H-cycloocta[d]imidazol-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-(methylamino)ethanone.
What is the SMILES notation for 1-[4-[2-(9,9a-dihydro-8H-cycloocta[d]imidazol-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-(methylamino)ethanone?
The canonical SMILES for 1-[4-[2-(9,9a-dihydro-8H-cycloocta[d]imidazol-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-(methylamino)ethanone is CNCC(=O)N1CCC(c2ccc3[nH]c(C4=CCCC5N=CN=C5C=C4)c(C(C)C)c3c2)CC1.
What is the InChIKey of 1-[4-[2-(9,9a-dihydro-8H-cycloocta[d]imidazol-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-(methylamino)ethanone?
The InChIKey is SQCGDHAOKKBUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O/c1-18(2)27-22-15-21(19-11-13-33(14-12-19)26(34)16-29-3)8-9-23(22)32-28(27)20-5-4-6-24-25(10-7-20)31-17-30-24/h5,7-10,15,17-19,24,29,32H,4,6,11-14,16H2,1-3H3.
What are the key properties of 1-[4-[2-(9,9a-dihydro-8H-cycloocta[d]imidazol-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-(methylamino)ethanone?
1-[4-[2-(9,9a-dihydro-8H-cycloocta[d]imidazol-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-(methylamino)ethanone has a molecular weight of 457.62 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(9,9a-dihydro-8H-cycloocta[d]imidazol-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-(methylamino)ethanone is sourced from PubChem (CID 163971159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).