3-[4-[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile

C25H28N4O — CID 11406934

IUPAC3-[4-[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)CCO5)CC3)c2c1
InChIInChI=1S/C25H28N4O/c26-17-19-4-6-24-23(15-19)21(18-27-24)3-1-2-9-28-10-12-29(13-11-28)22-5-7-25-20(16-22)8-14-30-25/h4-7,15-16,18,27H,1-3,8-14H2
InChIKeyQIXJCHBQCPESEZ-UHFFFAOYSA-N
MW400.53 g/mol
LogP4.12
Rot. Bonds6

About 3-[4-[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile

3-[4-[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile (PubChem CID 11406934) has the molecular formula C25H28N4O and a molecular weight of 400.53 g/mol. Its IUPAC name is 3-[4-[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-[4-[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
PubChem CID11406934
Molecular FormulaC25H28N4O
Molecular Weight400.53 g/mol
Exact Mass400.23
IUPAC Name3-[4-[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)CCO5)CC3)c2c1
InChIInChI=1S/C25H28N4O/c26-17-19-4-6-24-23(15-19)21(18-27-24)3-1-2-9-28-10-12-29(13-11-28)22-5-7-25-20(16-22)8-14-30-25/h4-7,15-16,18,27H,1-3,8-14H2
InChIKeyQIXJCHBQCPESEZ-UHFFFAOYSA-N
XLogP4.12
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Donitriptan
CID 197706
9-Methoxy-5,11-Dimethyl-6H-Pyrido(4,3-B)Carbazole
CID 72512
5-(Benzyloxy)tryptamine
CID 89576
N,N-Dimethyl-5-(phenylmethoxy)-1H-indole-3-methanamine
CID 73814
AL-37350A
CID 10331436
5-(Nonyloxy)tryptamine
CID 1797
5-Benzyloxy-3-(2-hydroxyethyl)indole
CID 744849
2-(3,7,8,9-Tetrahydro-pyrano[3,2-e]indol-1-yl)-ethylamine
CID 10353268
9-Methoxy-2,5,11-trimethyl-6H-pyrido(4,3-b)carbazolium iodide
CID 3086380
5-Methoxy-3-{4-[4-(4-methoxy-phenyl)-piperazin-1-yl]-butyl}-1H-indole
CID 9800737
Benzyl-[2-(1H-indol-4-yloxy)-ethyl]-amine
CID 9838216
3-Benzyloxy-9H-beta-carboline
CID 10335601

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
The IUPAC name of 3-[4-[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile (CID 11406934) is 3-[4-[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-[4-[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 3-[4-[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile is N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)CCO5)CC3)c2c1.
What is the InChIKey of 3-[4-[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
The InChIKey is QIXJCHBQCPESEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O/c26-17-19-4-6-24-23(15-19)21(18-27-24)3-1-2-9-28-10-12-29(13-11-28)22-5-7-25-20(16-22)8-14-30-25/h4-7,15-16,18,27H,1-3,8-14H2.
What are the key properties of 3-[4-[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
3-[4-[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile has a molecular weight of 400.53 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 11406934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).