but-3-enyl N-[3-[2-[butyl(1H-pyrrol-3-ylmethyl)amino]ethyl]-2-methyl-1H-indol-5-yl]carbamate

C25H34N4O2 — CID 54158780

IUPACbut-3-enyl N-[3-[2-[butyl(1H-pyrrol-3-ylmethyl)amino]ethyl]-2-methyl-1H-indol-5-yl]carbamate
SMILESC=CCCOC(=O)Nc1ccc2[nH]c(C)c(CCN(CCCC)Cc3cc[nH]c3)c2c1
InChIInChI=1S/C25H34N4O2/c1-4-6-13-29(18-20-10-12-26-17-20)14-11-22-19(3)27-24-9-8-21(16-23(22)24)28-25(30)31-15-7-5-2/h5,8-10,12,16-17,26-27H,2,4,6-7,11,13-15,18H2,1,3H3,(H,28,30)
InChIKeyOMYLAJADJOYJPS-UHFFFAOYSA-N
MW422.57 g/mol
LogP5.77
Rot. Bonds12

About but-3-enyl N-[3-[2-[butyl(1H-pyrrol-3-ylmethyl)amino]ethyl]-2-methyl-1H-indol-5-yl]carbamate

but-3-enyl N-[3-[2-[butyl(1H-pyrrol-3-ylmethyl)amino]ethyl]-2-methyl-1H-indol-5-yl]carbamate (PubChem CID 54158780) has the molecular formula C25H34N4O2 and a molecular weight of 422.57 g/mol. Its IUPAC name is but-3-enyl N-[3-[2-[butyl(1H-pyrrol-3-ylmethyl)amino]ethyl]-2-methyl-1H-indol-5-yl]carbamate.

Molecular Properties

Compound Namebut-3-enyl N-[3-[2-[butyl(1H-pyrrol-3-ylmethyl)amino]ethyl]-2-methyl-1H-indol-5-yl]carbamate
PubChem CID54158780
Molecular FormulaC25H34N4O2
Molecular Weight422.57 g/mol
Exact Mass422.27
IUPAC Namebut-3-enyl N-[3-[2-[butyl(1H-pyrrol-3-ylmethyl)amino]ethyl]-2-methyl-1H-indol-5-yl]carbamate
SMILESC=CCCOC(=O)Nc1ccc2[nH]c(C)c(CCN(CCCC)Cc3cc[nH]c3)c2c1
InChIInChI=1S/C25H34N4O2/c1-4-6-13-29(18-20-10-12-26-17-20)14-11-22-19(3)27-24-9-8-21(16-23(22)24)28-25(30)31-15-7-5-2/h5,8-10,12,16-17,26-27H,2,4,6-7,11,13-15,18H2,1,3H3,(H,28,30)
InChIKeyOMYLAJADJOYJPS-UHFFFAOYSA-N
XLogP5.77
TPSA73.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-3-enyl N-[3-[2-[butyl(1H-pyrrol-3-ylmethyl)amino]ethyl]-2-methyl-1H-indol-5-yl]carbamate?
The IUPAC name of but-3-enyl N-[3-[2-[butyl(1H-pyrrol-3-ylmethyl)amino]ethyl]-2-methyl-1H-indol-5-yl]carbamate (CID 54158780) is but-3-enyl N-[3-[2-[butyl(1H-pyrrol-3-ylmethyl)amino]ethyl]-2-methyl-1H-indol-5-yl]carbamate.
What is the SMILES notation for but-3-enyl N-[3-[2-[butyl(1H-pyrrol-3-ylmethyl)amino]ethyl]-2-methyl-1H-indol-5-yl]carbamate?
The canonical SMILES for but-3-enyl N-[3-[2-[butyl(1H-pyrrol-3-ylmethyl)amino]ethyl]-2-methyl-1H-indol-5-yl]carbamate is C=CCCOC(=O)Nc1ccc2[nH]c(C)c(CCN(CCCC)Cc3cc[nH]c3)c2c1.
What is the InChIKey of but-3-enyl N-[3-[2-[butyl(1H-pyrrol-3-ylmethyl)amino]ethyl]-2-methyl-1H-indol-5-yl]carbamate?
The InChIKey is OMYLAJADJOYJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O2/c1-4-6-13-29(18-20-10-12-26-17-20)14-11-22-19(3)27-24-9-8-21(16-23(22)24)28-25(30)31-15-7-5-2/h5,8-10,12,16-17,26-27H,2,4,6-7,11,13-15,18H2,1,3H3,(H,28,30).
What are the key properties of but-3-enyl N-[3-[2-[butyl(1H-pyrrol-3-ylmethyl)amino]ethyl]-2-methyl-1H-indol-5-yl]carbamate?
but-3-enyl N-[3-[2-[butyl(1H-pyrrol-3-ylmethyl)amino]ethyl]-2-methyl-1H-indol-5-yl]carbamate has a molecular weight of 422.57 g/mol, XLogP of 5.77, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl N-[3-[2-[butyl(1H-pyrrol-3-ylmethyl)amino]ethyl]-2-methyl-1H-indol-5-yl]carbamate is sourced from PubChem (CID 54158780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).