1-(cyclopropylmethyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole

C26H31N5O2 — CID 11951986

IUPAC1-(cyclopropylmethyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole
SMILESCCCc1c(OCCCCOc2ccc(-c3nn[nH]n3)cc2)ccc2c1ccn2CC1CC1
InChIInChI=1S/C26H31N5O2/c1-2-5-23-22-14-15-31(18-19-6-7-19)24(22)12-13-25(23)33-17-4-3-16-32-21-10-8-20(9-11-21)26-27-29-30-28-26/h8-15,19H,2-7,16-18H2,1H3,(H,27,28,29,30)
InChIKeyPPPHDCOVPFJJHU-UHFFFAOYSA-N
MW445.57 g/mol
LogP5.42
Rot. Bonds12

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

1-(cyclopropylmethyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole (PubChem CID 11951986) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole
PubChem CID11951986
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC Name1-(cyclopropylmethyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole
SMILESCCCc1c(OCCCCOc2ccc(-c3nn[nH]n3)cc2)ccc2c1ccn2CC1CC1
InChIInChI=1S/C26H31N5O2/c1-2-5-23-22-14-15-31(18-19-6-7-19)24(22)12-13-25(23)33-17-4-3-16-32-21-10-8-20(9-11-21)26-27-29-30-28-26/h8-15,19H,2-7,16-18H2,1H3,(H,27,28,29,30)
InChIKeyPPPHDCOVPFJJHU-UHFFFAOYSA-N
XLogP5.42
TPSA77.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.57
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-(cyclopropylmethyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole?
The IUPAC name of 1-(cyclopropylmethyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole (CID 11951986) is 1-(cyclopropylmethyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole.
What is the SMILES notation for 1-(cyclopropylmethyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole?
The canonical SMILES for 1-(cyclopropylmethyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole is CCCc1c(OCCCCOc2ccc(-c3nn[nH]n3)cc2)ccc2c1ccn2CC1CC1.
What is the InChIKey of 1-(cyclopropylmethyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole?
The InChIKey is PPPHDCOVPFJJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-2-5-23-22-14-15-31(18-19-6-7-19)24(22)12-13-25(23)33-17-4-3-16-32-21-10-8-20(9-11-21)26-27-29-30-28-26/h8-15,19H,2-7,16-18H2,1H3,(H,27,28,29,30).
What are the key properties of 1-(cyclopropylmethyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole?
1-(cyclopropylmethyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole has a molecular weight of 445.57 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-(cyclopropylmethyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole is sourced from PubChem (CID 11951986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).