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

C30H40N6O — CID 143284228

IUPAC1-(3,3-dimethylbutyl)-4-propyl-5-[[1-[4-(2H-tetrazol-5-yl)phenyl]piperidin-3-yl]methoxy]indole
SMILESCCCc1c(OCC2CCCN(c3ccc(-c4nn[nH]n4)cc3)C2)ccc2c1ccn2CCC(C)(C)C
InChIInChI=1S/C30H40N6O/c1-5-7-26-25-15-18-35(19-16-30(2,3)4)27(25)13-14-28(26)37-21-22-8-6-17-36(20-22)24-11-9-23(10-12-24)29-31-33-34-32-29/h9-15,18,22H,5-8,16-17,19-21H2,1-4H3,(H,31,32,33,34)
InChIKeyYQHLGJMZUBETGY-UHFFFAOYSA-N
MW500.69 g/mol
LogP6.51
Rot. Bonds9

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

1-(3,3-dimethylbutyl)-4-propyl-5-[[1-[4-(2H-tetrazol-5-yl)phenyl]piperidin-3-yl]methoxy]indole (PubChem CID 143284228) has the molecular formula C30H40N6O and a molecular weight of 500.69 g/mol. Its IUPAC name is 1-(3,3-dimethylbutyl)-4-propyl-5-[[1-[4-(2H-tetrazol-5-yl)phenyl]piperidin-3-yl]methoxy]indole.

Molecular Properties

Compound Name1-(3,3-dimethylbutyl)-4-propyl-5-[[1-[4-(2H-tetrazol-5-yl)phenyl]piperidin-3-yl]methoxy]indole
PubChem CID143284228
Molecular FormulaC30H40N6O
Molecular Weight500.69 g/mol
Exact Mass500.33
IUPAC Name1-(3,3-dimethylbutyl)-4-propyl-5-[[1-[4-(2H-tetrazol-5-yl)phenyl]piperidin-3-yl]methoxy]indole
SMILESCCCc1c(OCC2CCCN(c3ccc(-c4nn[nH]n4)cc3)C2)ccc2c1ccn2CCC(C)(C)C
InChIInChI=1S/C30H40N6O/c1-5-7-26-25-15-18-35(19-16-30(2,3)4)27(25)13-14-28(26)37-21-22-8-6-17-36(20-22)24-11-9-23(10-12-24)29-31-33-34-32-29/h9-15,18,22H,5-8,16-17,19-21H2,1-4H3,(H,31,32,33,34)
InChIKeyYQHLGJMZUBETGY-UHFFFAOYSA-N
XLogP6.51
TPSA71.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.69
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutyl)-4-propyl-5-[[1-[4-(2H-tetrazol-5-yl)phenyl]piperidin-3-yl]methoxy]indole?
The IUPAC name of 1-(3,3-dimethylbutyl)-4-propyl-5-[[1-[4-(2H-tetrazol-5-yl)phenyl]piperidin-3-yl]methoxy]indole (CID 143284228) is 1-(3,3-dimethylbutyl)-4-propyl-5-[[1-[4-(2H-tetrazol-5-yl)phenyl]piperidin-3-yl]methoxy]indole.
What is the SMILES notation for 1-(3,3-dimethylbutyl)-4-propyl-5-[[1-[4-(2H-tetrazol-5-yl)phenyl]piperidin-3-yl]methoxy]indole?
The canonical SMILES for 1-(3,3-dimethylbutyl)-4-propyl-5-[[1-[4-(2H-tetrazol-5-yl)phenyl]piperidin-3-yl]methoxy]indole is CCCc1c(OCC2CCCN(c3ccc(-c4nn[nH]n4)cc3)C2)ccc2c1ccn2CCC(C)(C)C.
What is the InChIKey of 1-(3,3-dimethylbutyl)-4-propyl-5-[[1-[4-(2H-tetrazol-5-yl)phenyl]piperidin-3-yl]methoxy]indole?
The InChIKey is YQHLGJMZUBETGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N6O/c1-5-7-26-25-15-18-35(19-16-30(2,3)4)27(25)13-14-28(26)37-21-22-8-6-17-36(20-22)24-11-9-23(10-12-24)29-31-33-34-32-29/h9-15,18,22H,5-8,16-17,19-21H2,1-4H3,(H,31,32,33,34).
What are the key properties of 1-(3,3-dimethylbutyl)-4-propyl-5-[[1-[4-(2H-tetrazol-5-yl)phenyl]piperidin-3-yl]methoxy]indole?
1-(3,3-dimethylbutyl)-4-propyl-5-[[1-[4-(2H-tetrazol-5-yl)phenyl]piperidin-3-yl]methoxy]indole has a molecular weight of 500.69 g/mol, XLogP of 6.51, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutyl)-4-propyl-5-[[1-[4-(2H-tetrazol-5-yl)phenyl]piperidin-3-yl]methoxy]indole is sourced from PubChem (CID 143284228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).