1-(2,2-dimethylpropyl)-4-propyl-5-[[3-[4-(2H-tetrazol-5-yl)phenoxy]phenyl]methoxy]indole

C30H33N5O2 — CID 11951449

IUPAC1-(2,2-dimethylpropyl)-4-propyl-5-[[3-[4-(2H-tetrazol-5-yl)phenoxy]phenyl]methoxy]indole
SMILESCCCc1c(OCc2cccc(Oc3ccc(-c4nn[nH]n4)cc3)c2)ccc2c1ccn2CC(C)(C)C
InChIInChI=1S/C30H33N5O2/c1-5-7-26-25-16-17-35(20-30(2,3)4)27(25)14-15-28(26)36-19-21-8-6-9-24(18-21)37-23-12-10-22(11-13-23)29-31-33-34-32-29/h6,8-18H,5,7,19-20H2,1-4H3,(H,31,32,33,34)
InChIKeyKBZHMHKYIFBNTJ-UHFFFAOYSA-N
MW495.63 g/mol
LogP7.19
Rot. Bonds9

About 1-(2,2-dimethylpropyl)-4-propyl-5-[[3-[4-(2H-tetrazol-5-yl)phenoxy]phenyl]methoxy]indole

1-(2,2-dimethylpropyl)-4-propyl-5-[[3-[4-(2H-tetrazol-5-yl)phenoxy]phenyl]methoxy]indole (PubChem CID 11951449) has the molecular formula C30H33N5O2 and a molecular weight of 495.63 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-4-propyl-5-[[3-[4-(2H-tetrazol-5-yl)phenoxy]phenyl]methoxy]indole.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-4-propyl-5-[[3-[4-(2H-tetrazol-5-yl)phenoxy]phenyl]methoxy]indole
PubChem CID11951449
Molecular FormulaC30H33N5O2
Molecular Weight495.63 g/mol
Exact Mass495.26
IUPAC Name1-(2,2-dimethylpropyl)-4-propyl-5-[[3-[4-(2H-tetrazol-5-yl)phenoxy]phenyl]methoxy]indole
SMILESCCCc1c(OCc2cccc(Oc3ccc(-c4nn[nH]n4)cc3)c2)ccc2c1ccn2CC(C)(C)C
InChIInChI=1S/C30H33N5O2/c1-5-7-26-25-16-17-35(20-30(2,3)4)27(25)14-15-28(26)36-19-21-8-6-9-24(18-21)37-23-12-10-22(11-13-23)29-31-33-34-32-29/h6,8-18H,5,7,19-20H2,1-4H3,(H,31,32,33,34)
InChIKeyKBZHMHKYIFBNTJ-UHFFFAOYSA-N
XLogP7.19
TPSA77.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.63
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)-4-propyl-5-[[3-[4-(2H-tetrazol-5-yl)phenoxy]phenyl]methoxy]indole?
The IUPAC name of 1-(2,2-dimethylpropyl)-4-propyl-5-[[3-[4-(2H-tetrazol-5-yl)phenoxy]phenyl]methoxy]indole (CID 11951449) is 1-(2,2-dimethylpropyl)-4-propyl-5-[[3-[4-(2H-tetrazol-5-yl)phenoxy]phenyl]methoxy]indole.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-4-propyl-5-[[3-[4-(2H-tetrazol-5-yl)phenoxy]phenyl]methoxy]indole?
The canonical SMILES for 1-(2,2-dimethylpropyl)-4-propyl-5-[[3-[4-(2H-tetrazol-5-yl)phenoxy]phenyl]methoxy]indole is CCCc1c(OCc2cccc(Oc3ccc(-c4nn[nH]n4)cc3)c2)ccc2c1ccn2CC(C)(C)C.
What is the InChIKey of 1-(2,2-dimethylpropyl)-4-propyl-5-[[3-[4-(2H-tetrazol-5-yl)phenoxy]phenyl]methoxy]indole?
The InChIKey is KBZHMHKYIFBNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O2/c1-5-7-26-25-16-17-35(20-30(2,3)4)27(25)14-15-28(26)36-19-21-8-6-9-24(18-21)37-23-12-10-22(11-13-23)29-31-33-34-32-29/h6,8-18H,5,7,19-20H2,1-4H3,(H,31,32,33,34).
What are the key properties of 1-(2,2-dimethylpropyl)-4-propyl-5-[[3-[4-(2H-tetrazol-5-yl)phenoxy]phenyl]methoxy]indole?
1-(2,2-dimethylpropyl)-4-propyl-5-[[3-[4-(2H-tetrazol-5-yl)phenoxy]phenyl]methoxy]indole has a molecular weight of 495.63 g/mol, XLogP of 7.19, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-4-propyl-5-[[3-[4-(2H-tetrazol-5-yl)phenoxy]phenyl]methoxy]indole is sourced from PubChem (CID 11951449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).