[1-(4-pyridin-4-ylbutyl)indol-5-yl]methylcarbamic acid

C19H21N3O2 — CID 54567903

IUPAC[1-(4-pyridin-4-ylbutyl)indol-5-yl]methylcarbamic acid
SMILESO=C(O)NCc1ccc2c(ccn2CCCCc2ccncc2)c1
InChIInChI=1S/C19H21N3O2/c23-19(24)21-14-16-4-5-18-17(13-16)8-12-22(18)11-2-1-3-15-6-9-20-10-7-15/h4-10,12-13,21H,1-3,11,14H2,(H,23,24)
InChIKeyZVDDYYNWJSYCKV-UHFFFAOYSA-N
MW323.40 g/mol
LogP3.83
Rot. Bonds7

About [1-(4-pyridin-4-ylbutyl)indol-5-yl]methylcarbamic acid

[1-(4-pyridin-4-ylbutyl)indol-5-yl]methylcarbamic acid (PubChem CID 54567903) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is [1-(4-pyridin-4-ylbutyl)indol-5-yl]methylcarbamic acid.

Molecular Properties

Compound Name[1-(4-pyridin-4-ylbutyl)indol-5-yl]methylcarbamic acid
PubChem CID54567903
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name[1-(4-pyridin-4-ylbutyl)indol-5-yl]methylcarbamic acid
SMILESO=C(O)NCc1ccc2c(ccn2CCCCc2ccncc2)c1
InChIInChI=1S/C19H21N3O2/c23-19(24)21-14-16-4-5-18-17(13-16)8-12-22(18)11-2-1-3-15-6-9-20-10-7-15/h4-10,12-13,21H,1-3,11,14H2,(H,23,24)
InChIKeyZVDDYYNWJSYCKV-UHFFFAOYSA-N
XLogP3.83
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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4-((E)-2-(1H-Indol-3-YL)-vinyl)-1-methyl-pyridinium; iodide
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1-(2-(4-(5-(aminomethyl)-1-(4-fluorophenyl)-1H-indol-3-yl)piperidin-1-yl)ethyl)imidazolidin-2-one
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1-(5-Isoquinolin-4-ylindol-1-yl)ethanone
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US10660877, Example 31
CID 134329288
2,8-dimethyl-5-(2-(pyridin-4-yl)ethyl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
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CID 45259565

Frequently Asked Questions

What is the IUPAC name of [1-(4-pyridin-4-ylbutyl)indol-5-yl]methylcarbamic acid?
The IUPAC name of [1-(4-pyridin-4-ylbutyl)indol-5-yl]methylcarbamic acid (CID 54567903) is [1-(4-pyridin-4-ylbutyl)indol-5-yl]methylcarbamic acid.
What is the SMILES notation for [1-(4-pyridin-4-ylbutyl)indol-5-yl]methylcarbamic acid?
The canonical SMILES for [1-(4-pyridin-4-ylbutyl)indol-5-yl]methylcarbamic acid is O=C(O)NCc1ccc2c(ccn2CCCCc2ccncc2)c1.
What is the InChIKey of [1-(4-pyridin-4-ylbutyl)indol-5-yl]methylcarbamic acid?
The InChIKey is ZVDDYYNWJSYCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2/c23-19(24)21-14-16-4-5-18-17(13-16)8-12-22(18)11-2-1-3-15-6-9-20-10-7-15/h4-10,12-13,21H,1-3,11,14H2,(H,23,24).
What are the key properties of [1-(4-pyridin-4-ylbutyl)indol-5-yl]methylcarbamic acid?
[1-(4-pyridin-4-ylbutyl)indol-5-yl]methylcarbamic acid has a molecular weight of 323.40 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-pyridin-4-ylbutyl)indol-5-yl]methylcarbamic acid is sourced from PubChem (CID 54567903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).