1-(cyclohexylmethyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)cyclohexa-1,5-dien-1-yl]oxybutoxy]indole

C29H39N5O2 — CID 70322093

IUPAC1-(cyclohexylmethyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)cyclohexa-1,5-dien-1-yl]oxybutoxy]indole
SMILESCCCc1c(OCCCCOC2=CCC(c3nn[nH]n3)C=C2)ccc2c1ccn2CC1CCCCC1
InChIInChI=1S/C29H39N5O2/c1-2-8-26-25-17-18-34(21-22-9-4-3-5-10-22)27(25)15-16-28(26)36-20-7-6-19-35-24-13-11-23(12-14-24)29-30-32-33-31-29/h11,13-18,22-23H,2-10,12,19-21H2,1H3,(H,30,31,32,33)
InChIKeyOMBWTYQLOBCTEE-UHFFFAOYSA-N
MW489.66 g/mol
LogP6.49
Rot. Bonds12

About 1-(cyclohexylmethyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)cyclohexa-1,5-dien-1-yl]oxybutoxy]indole

1-(cyclohexylmethyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)cyclohexa-1,5-dien-1-yl]oxybutoxy]indole (PubChem CID 70322093) has the molecular formula C29H39N5O2 and a molecular weight of 489.66 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)cyclohexa-1,5-dien-1-yl]oxybutoxy]indole.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)cyclohexa-1,5-dien-1-yl]oxybutoxy]indole
PubChem CID70322093
Molecular FormulaC29H39N5O2
Molecular Weight489.66 g/mol
Exact Mass489.31
IUPAC Name1-(cyclohexylmethyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)cyclohexa-1,5-dien-1-yl]oxybutoxy]indole
SMILESCCCc1c(OCCCCOC2=CCC(c3nn[nH]n3)C=C2)ccc2c1ccn2CC1CCCCC1
InChIInChI=1S/C29H39N5O2/c1-2-8-26-25-17-18-34(21-22-9-4-3-5-10-22)27(25)15-16-28(26)36-20-7-6-19-35-24-13-11-23(12-14-24)29-30-32-33-31-29/h11,13-18,22-23H,2-10,12,19-21H2,1H3,(H,30,31,32,33)
InChIKeyOMBWTYQLOBCTEE-UHFFFAOYSA-N
XLogP6.49
TPSA77.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.66
LogP ≤ 56.49
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-(cyclohexylmethyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)cyclohexa-1,5-dien-1-yl]oxybutoxy]indole?
The IUPAC name of 1-(cyclohexylmethyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)cyclohexa-1,5-dien-1-yl]oxybutoxy]indole (CID 70322093) is 1-(cyclohexylmethyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)cyclohexa-1,5-dien-1-yl]oxybutoxy]indole.
What is the SMILES notation for 1-(cyclohexylmethyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)cyclohexa-1,5-dien-1-yl]oxybutoxy]indole?
The canonical SMILES for 1-(cyclohexylmethyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)cyclohexa-1,5-dien-1-yl]oxybutoxy]indole is CCCc1c(OCCCCOC2=CCC(c3nn[nH]n3)C=C2)ccc2c1ccn2CC1CCCCC1.
What is the InChIKey of 1-(cyclohexylmethyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)cyclohexa-1,5-dien-1-yl]oxybutoxy]indole?
The InChIKey is OMBWTYQLOBCTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O2/c1-2-8-26-25-17-18-34(21-22-9-4-3-5-10-22)27(25)15-16-28(26)36-20-7-6-19-35-24-13-11-23(12-14-24)29-30-32-33-31-29/h11,13-18,22-23H,2-10,12,19-21H2,1H3,(H,30,31,32,33).
What are the key properties of 1-(cyclohexylmethyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)cyclohexa-1,5-dien-1-yl]oxybutoxy]indole?
1-(cyclohexylmethyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)cyclohexa-1,5-dien-1-yl]oxybutoxy]indole has a molecular weight of 489.66 g/mol, XLogP of 6.49, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)cyclohexa-1,5-dien-1-yl]oxybutoxy]indole is sourced from PubChem (CID 70322093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).