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

C28H36N6O — CID 11951275

IUPAC1-(2,2-dimethylpropyl)-4-propyl-5-[[1-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidin-3-yl]methoxy]indole
SMILESCCCc1c(OCC2CCN(c3ccc(-c4nn[nH]n4)cc3)C2)ccc2c1ccn2CC(C)(C)C
InChIInChI=1S/C28H36N6O/c1-5-6-24-23-14-16-34(19-28(2,3)4)25(23)11-12-26(24)35-18-20-13-15-33(17-20)22-9-7-21(8-10-22)27-29-31-32-30-27/h7-12,14,16,20H,5-6,13,15,17-19H2,1-4H3,(H,29,30,31,32)
InChIKeyDYPDJROYTBOMMV-UHFFFAOYSA-N
MW472.64 g/mol
LogP5.73
Rot. Bonds8

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

1-(2,2-dimethylpropyl)-4-propyl-5-[[1-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidin-3-yl]methoxy]indole (PubChem CID 11951275) has the molecular formula C28H36N6O and a molecular weight of 472.64 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-4-propyl-5-[[1-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidin-3-yl]methoxy]indole.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-4-propyl-5-[[1-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidin-3-yl]methoxy]indole
PubChem CID11951275
Molecular FormulaC28H36N6O
Molecular Weight472.64 g/mol
Exact Mass472.30
IUPAC Name1-(2,2-dimethylpropyl)-4-propyl-5-[[1-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidin-3-yl]methoxy]indole
SMILESCCCc1c(OCC2CCN(c3ccc(-c4nn[nH]n4)cc3)C2)ccc2c1ccn2CC(C)(C)C
InChIInChI=1S/C28H36N6O/c1-5-6-24-23-14-16-34(19-28(2,3)4)25(23)11-12-26(24)35-18-20-13-15-33(17-20)22-9-7-21(8-10-22)27-29-31-32-30-27/h7-12,14,16,20H,5-6,13,15,17-19H2,1-4H3,(H,29,30,31,32)
InChIKeyDYPDJROYTBOMMV-UHFFFAOYSA-N
XLogP5.73
TPSA71.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.64
LogP ≤ 55.73
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-[[1-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidin-3-yl]methoxy]indole?
The IUPAC name of 1-(2,2-dimethylpropyl)-4-propyl-5-[[1-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidin-3-yl]methoxy]indole (CID 11951275) is 1-(2,2-dimethylpropyl)-4-propyl-5-[[1-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidin-3-yl]methoxy]indole.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-4-propyl-5-[[1-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidin-3-yl]methoxy]indole?
The canonical SMILES for 1-(2,2-dimethylpropyl)-4-propyl-5-[[1-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidin-3-yl]methoxy]indole is CCCc1c(OCC2CCN(c3ccc(-c4nn[nH]n4)cc3)C2)ccc2c1ccn2CC(C)(C)C.
What is the InChIKey of 1-(2,2-dimethylpropyl)-4-propyl-5-[[1-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidin-3-yl]methoxy]indole?
The InChIKey is DYPDJROYTBOMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O/c1-5-6-24-23-14-16-34(19-28(2,3)4)25(23)11-12-26(24)35-18-20-13-15-33(17-20)22-9-7-21(8-10-22)27-29-31-32-30-27/h7-12,14,16,20H,5-6,13,15,17-19H2,1-4H3,(H,29,30,31,32).
What are the key properties of 1-(2,2-dimethylpropyl)-4-propyl-5-[[1-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidin-3-yl]methoxy]indole?
1-(2,2-dimethylpropyl)-4-propyl-5-[[1-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidin-3-yl]methoxy]indole has a molecular weight of 472.64 g/mol, XLogP of 5.73, 8 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-[[1-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidin-3-yl]methoxy]indole is sourced from PubChem (CID 11951275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).