3-[4-[4-(3,4-dihydro-2H-chromen-6-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile

C26H30N4O — CID 11774334

IUPAC3-[4-[4-(3,4-dihydro-2H-chromen-6-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)CCCO5)CC3)c2c1
InChIInChI=1S/C26H30N4O/c27-18-20-6-8-25-24(16-20)22(19-28-25)4-1-2-10-29-11-13-30(14-12-29)23-7-9-26-21(17-23)5-3-15-31-26/h6-9,16-17,19,28H,1-5,10-15H2
InChIKeyHVDRFZFBSWKCCX-UHFFFAOYSA-N
MW414.55 g/mol
LogP4.51
Rot. Bonds6

About 3-[4-[4-(3,4-dihydro-2H-chromen-6-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile

3-[4-[4-(3,4-dihydro-2H-chromen-6-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile (PubChem CID 11774334) has the molecular formula C26H30N4O and a molecular weight of 414.55 g/mol. Its IUPAC name is 3-[4-[4-(3,4-dihydro-2H-chromen-6-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-[4-[4-(3,4-dihydro-2H-chromen-6-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
PubChem CID11774334
Molecular FormulaC26H30N4O
Molecular Weight414.55 g/mol
Exact Mass414.24
IUPAC Name3-[4-[4-(3,4-dihydro-2H-chromen-6-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)CCCO5)CC3)c2c1
InChIInChI=1S/C26H30N4O/c27-18-20-6-8-25-24(16-20)22(19-28-25)4-1-2-10-29-11-13-30(14-12-29)23-7-9-26-21(17-23)5-3-15-31-26/h6-9,16-17,19,28H,1-5,10-15H2
InChIKeyHVDRFZFBSWKCCX-UHFFFAOYSA-N
XLogP4.51
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 54.51
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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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(3,4-dihydro-2H-chromen-6-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
The IUPAC name of 3-[4-[4-(3,4-dihydro-2H-chromen-6-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile (CID 11774334) is 3-[4-[4-(3,4-dihydro-2H-chromen-6-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-[4-[4-(3,4-dihydro-2H-chromen-6-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 3-[4-[4-(3,4-dihydro-2H-chromen-6-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile is N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)CCCO5)CC3)c2c1.
What is the InChIKey of 3-[4-[4-(3,4-dihydro-2H-chromen-6-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
The InChIKey is HVDRFZFBSWKCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O/c27-18-20-6-8-25-24(16-20)22(19-28-25)4-1-2-10-29-11-13-30(14-12-29)23-7-9-26-21(17-23)5-3-15-31-26/h6-9,16-17,19,28H,1-5,10-15H2.
What are the key properties of 3-[4-[4-(3,4-dihydro-2H-chromen-6-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
3-[4-[4-(3,4-dihydro-2H-chromen-6-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile has a molecular weight of 414.55 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(3,4-dihydro-2H-chromen-6-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 11774334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).