1-[4-[4-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)piperazin-1-yl]butyl]indole-6-carbonitrile

C27H32N4O — CID 91573973

IUPAC1-[4-[4-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)piperazin-1-yl]butyl]indole-6-carbonitrile
SMILESN#Cc1ccc2ccn(CCCCN3CCN(c4ccc5c(c4)CCCCO5)CC3)c2c1
InChIInChI=1S/C27H32N4O/c28-21-22-6-7-23-10-13-31(26(23)19-22)12-3-2-11-29-14-16-30(17-15-29)25-8-9-27-24(20-25)5-1-4-18-32-27/h6-10,13,19-20H,1-5,11-12,14-18H2
InChIKeyVTYNIKUBERSPQG-UHFFFAOYSA-N
MW428.58 g/mol
LogP4.83
Rot. Bonds6

About 1-[4-[4-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)piperazin-1-yl]butyl]indole-6-carbonitrile

1-[4-[4-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)piperazin-1-yl]butyl]indole-6-carbonitrile (PubChem CID 91573973) has the molecular formula C27H32N4O and a molecular weight of 428.58 g/mol. Its IUPAC name is 1-[4-[4-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)piperazin-1-yl]butyl]indole-6-carbonitrile.

Molecular Properties

Compound Name1-[4-[4-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)piperazin-1-yl]butyl]indole-6-carbonitrile
PubChem CID91573973
Molecular FormulaC27H32N4O
Molecular Weight428.58 g/mol
Exact Mass428.26
IUPAC Name1-[4-[4-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)piperazin-1-yl]butyl]indole-6-carbonitrile
SMILESN#Cc1ccc2ccn(CCCCN3CCN(c4ccc5c(c4)CCCCO5)CC3)c2c1
InChIInChI=1S/C27H32N4O/c28-21-22-6-7-23-10-13-31(26(23)19-22)12-3-2-11-29-14-16-30(17-15-29)25-8-9-27-24(20-25)5-1-4-18-32-27/h6-10,13,19-20H,1-5,11-12,14-18H2
InChIKeyVTYNIKUBERSPQG-UHFFFAOYSA-N
XLogP4.83
TPSA44.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)piperazin-1-yl]butyl]indole-6-carbonitrile?
The IUPAC name of 1-[4-[4-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)piperazin-1-yl]butyl]indole-6-carbonitrile (CID 91573973) is 1-[4-[4-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)piperazin-1-yl]butyl]indole-6-carbonitrile.
What is the SMILES notation for 1-[4-[4-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)piperazin-1-yl]butyl]indole-6-carbonitrile?
The canonical SMILES for 1-[4-[4-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)piperazin-1-yl]butyl]indole-6-carbonitrile is N#Cc1ccc2ccn(CCCCN3CCN(c4ccc5c(c4)CCCCO5)CC3)c2c1.
What is the InChIKey of 1-[4-[4-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)piperazin-1-yl]butyl]indole-6-carbonitrile?
The InChIKey is VTYNIKUBERSPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O/c28-21-22-6-7-23-10-13-31(26(23)19-22)12-3-2-11-29-14-16-30(17-15-29)25-8-9-27-24(20-25)5-1-4-18-32-27/h6-10,13,19-20H,1-5,11-12,14-18H2.
What are the key properties of 1-[4-[4-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)piperazin-1-yl]butyl]indole-6-carbonitrile?
1-[4-[4-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)piperazin-1-yl]butyl]indole-6-carbonitrile has a molecular weight of 428.58 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)piperazin-1-yl]butyl]indole-6-carbonitrile is sourced from PubChem (CID 91573973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).