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

C26H33N3O2 — CID 19438846

IUPAC3-[4-[4-(3,4-dihydro-2H-chromen-6-yl)piperazin-1-yl]butyl]-5-methoxy-1H-indole
SMILESCOc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)CCCO5)CC3)c2c1
InChIInChI=1S/C26H33N3O2/c1-30-23-8-9-25-24(18-23)21(19-27-25)5-2-3-11-28-12-14-29(15-13-28)22-7-10-26-20(17-22)6-4-16-31-26/h7-10,17-19,27H,2-6,11-16H2,1H3
InChIKeyKFNBERZIJGZUQL-UHFFFAOYSA-N
MW419.57 g/mol
LogP4.65
Rot. Bonds7

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

3-[4-[4-(3,4-dihydro-2H-chromen-6-yl)piperazin-1-yl]butyl]-5-methoxy-1H-indole (PubChem CID 19438846) has the molecular formula C26H33N3O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is 3-[4-[4-(3,4-dihydro-2H-chromen-6-yl)piperazin-1-yl]butyl]-5-methoxy-1H-indole.

Molecular Properties

Compound Name3-[4-[4-(3,4-dihydro-2H-chromen-6-yl)piperazin-1-yl]butyl]-5-methoxy-1H-indole
PubChem CID19438846
Molecular FormulaC26H33N3O2
Molecular Weight419.57 g/mol
Exact Mass419.26
IUPAC Name3-[4-[4-(3,4-dihydro-2H-chromen-6-yl)piperazin-1-yl]butyl]-5-methoxy-1H-indole
SMILESCOc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)CCCO5)CC3)c2c1
InChIInChI=1S/C26H33N3O2/c1-30-23-8-9-25-24(18-23)21(19-27-25)5-2-3-11-28-12-14-29(15-13-28)22-7-10-26-20(17-22)6-4-16-31-26/h7-10,17-19,27H,2-6,11-16H2,1H3
InChIKeyKFNBERZIJGZUQL-UHFFFAOYSA-N
XLogP4.65
TPSA40.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 54.65
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]-5-methoxy-1H-indole?
The IUPAC name of 3-[4-[4-(3,4-dihydro-2H-chromen-6-yl)piperazin-1-yl]butyl]-5-methoxy-1H-indole (CID 19438846) is 3-[4-[4-(3,4-dihydro-2H-chromen-6-yl)piperazin-1-yl]butyl]-5-methoxy-1H-indole.
What is the SMILES notation for 3-[4-[4-(3,4-dihydro-2H-chromen-6-yl)piperazin-1-yl]butyl]-5-methoxy-1H-indole?
The canonical SMILES for 3-[4-[4-(3,4-dihydro-2H-chromen-6-yl)piperazin-1-yl]butyl]-5-methoxy-1H-indole is COc1ccc2[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]-5-methoxy-1H-indole?
The InChIKey is KFNBERZIJGZUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O2/c1-30-23-8-9-25-24(18-23)21(19-27-25)5-2-3-11-28-12-14-29(15-13-28)22-7-10-26-20(17-22)6-4-16-31-26/h7-10,17-19,27H,2-6,11-16H2,1H3.
What are the key properties of 3-[4-[4-(3,4-dihydro-2H-chromen-6-yl)piperazin-1-yl]butyl]-5-methoxy-1H-indole?
3-[4-[4-(3,4-dihydro-2H-chromen-6-yl)piperazin-1-yl]butyl]-5-methoxy-1H-indole has a molecular weight of 419.57 g/mol, XLogP of 4.65, 7 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]-5-methoxy-1H-indole is sourced from PubChem (CID 19438846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).