1,4-dipropyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole

C25H31N5O2 — CID 11951987

IUPAC1,4-dipropyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole
SMILESCCCc1c(OCCCCOc2ccc(-c3nn[nH]n3)cc2)ccc2c1ccn2CCC
InChIInChI=1S/C25H31N5O2/c1-3-7-22-21-14-16-30(15-4-2)23(21)12-13-24(22)32-18-6-5-17-31-20-10-8-19(9-11-20)25-26-28-29-27-25/h8-14,16H,3-7,15,17-18H2,1-2H3,(H,26,27,28,29)
InChIKeyGXKOHQQCSSECNY-UHFFFAOYSA-N
MW433.56 g/mol
LogP5.42
Rot. Bonds12

About 1,4-dipropyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole

1,4-dipropyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole (PubChem CID 11951987) has the molecular formula C25H31N5O2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 1,4-dipropyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole.

Molecular Properties

Compound Name1,4-dipropyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole
PubChem CID11951987
Molecular FormulaC25H31N5O2
Molecular Weight433.56 g/mol
Exact Mass433.25
IUPAC Name1,4-dipropyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole
SMILESCCCc1c(OCCCCOc2ccc(-c3nn[nH]n3)cc2)ccc2c1ccn2CCC
InChIInChI=1S/C25H31N5O2/c1-3-7-22-21-14-16-30(15-4-2)23(21)12-13-24(22)32-18-6-5-17-31-20-10-8-19(9-11-20)25-26-28-29-27-25/h8-14,16H,3-7,15,17-18H2,1-2H3,(H,26,27,28,29)
InChIKeyGXKOHQQCSSECNY-UHFFFAOYSA-N
XLogP5.42
TPSA77.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.56
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-dipropyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole?
The IUPAC name of 1,4-dipropyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole (CID 11951987) is 1,4-dipropyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole.
What is the SMILES notation for 1,4-dipropyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole?
The canonical SMILES for 1,4-dipropyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole is CCCc1c(OCCCCOc2ccc(-c3nn[nH]n3)cc2)ccc2c1ccn2CCC.
What is the InChIKey of 1,4-dipropyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole?
The InChIKey is GXKOHQQCSSECNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2/c1-3-7-22-21-14-16-30(15-4-2)23(21)12-13-24(22)32-18-6-5-17-31-20-10-8-19(9-11-20)25-26-28-29-27-25/h8-14,16H,3-7,15,17-18H2,1-2H3,(H,26,27,28,29).
What are the key properties of 1,4-dipropyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole?
1,4-dipropyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole has a molecular weight of 433.56 g/mol, XLogP of 5.42, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dipropyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole is sourced from PubChem (CID 11951987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).