N-(5-aminopentyl)-N-(1,3-benzodioxol-5-ylmethyl)-4-(1H-indol-3-yl)butanamide

C25H31N3O3 — CID 10159196

IUPACN-(5-aminopentyl)-N-(1,3-benzodioxol-5-ylmethyl)-4-(1H-indol-3-yl)butanamide
SMILESNCCCCCN(Cc1ccc2c(c1)OCO2)C(=O)CCCc1c[nH]c2ccccc12
InChIInChI=1S/C25H31N3O3/c26-13-4-1-5-14-28(17-19-11-12-23-24(15-19)31-18-30-23)25(29)10-6-7-20-16-27-22-9-3-2-8-21(20)22/h2-3,8-9,11-12,15-16,27H,1,4-7,10,13-14,17-18,26H2
InChIKeyKCBYGHZJZXZHQZ-UHFFFAOYSA-N
MW421.54 g/mol
LogP4.38
Rot. Bonds11

About N-(5-aminopentyl)-N-(1,3-benzodioxol-5-ylmethyl)-4-(1H-indol-3-yl)butanamide

N-(5-aminopentyl)-N-(1,3-benzodioxol-5-ylmethyl)-4-(1H-indol-3-yl)butanamide (PubChem CID 10159196) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is N-(5-aminopentyl)-N-(1,3-benzodioxol-5-ylmethyl)-4-(1H-indol-3-yl)butanamide.

Molecular Properties

Compound NameN-(5-aminopentyl)-N-(1,3-benzodioxol-5-ylmethyl)-4-(1H-indol-3-yl)butanamide
PubChem CID10159196
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC NameN-(5-aminopentyl)-N-(1,3-benzodioxol-5-ylmethyl)-4-(1H-indol-3-yl)butanamide
SMILESNCCCCCN(Cc1ccc2c(c1)OCO2)C(=O)CCCc1c[nH]c2ccccc12
InChIInChI=1S/C25H31N3O3/c26-13-4-1-5-14-28(17-19-11-12-23-24(15-19)31-18-30-23)25(29)10-6-7-20-16-27-22-9-3-2-8-21(20)22/h2-3,8-9,11-12,15-16,27H,1,4-7,10,13-14,17-18,26H2
InChIKeyKCBYGHZJZXZHQZ-UHFFFAOYSA-N
XLogP4.38
TPSA80.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-(5-aminopentyl)-N-(1,3-benzodioxol-5-ylmethyl)-4-(1H-indol-3-yl)butanamide?
The IUPAC name of N-(5-aminopentyl)-N-(1,3-benzodioxol-5-ylmethyl)-4-(1H-indol-3-yl)butanamide (CID 10159196) is N-(5-aminopentyl)-N-(1,3-benzodioxol-5-ylmethyl)-4-(1H-indol-3-yl)butanamide.
What is the SMILES notation for N-(5-aminopentyl)-N-(1,3-benzodioxol-5-ylmethyl)-4-(1H-indol-3-yl)butanamide?
The canonical SMILES for N-(5-aminopentyl)-N-(1,3-benzodioxol-5-ylmethyl)-4-(1H-indol-3-yl)butanamide is NCCCCCN(Cc1ccc2c(c1)OCO2)C(=O)CCCc1c[nH]c2ccccc12.
What is the InChIKey of N-(5-aminopentyl)-N-(1,3-benzodioxol-5-ylmethyl)-4-(1H-indol-3-yl)butanamide?
The InChIKey is KCBYGHZJZXZHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c26-13-4-1-5-14-28(17-19-11-12-23-24(15-19)31-18-30-23)25(29)10-6-7-20-16-27-22-9-3-2-8-21(20)22/h2-3,8-9,11-12,15-16,27H,1,4-7,10,13-14,17-18,26H2.
What are the key properties of N-(5-aminopentyl)-N-(1,3-benzodioxol-5-ylmethyl)-4-(1H-indol-3-yl)butanamide?
N-(5-aminopentyl)-N-(1,3-benzodioxol-5-ylmethyl)-4-(1H-indol-3-yl)butanamide has a molecular weight of 421.54 g/mol, XLogP of 4.38, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-aminopentyl)-N-(1,3-benzodioxol-5-ylmethyl)-4-(1H-indol-3-yl)butanamide is sourced from PubChem (CID 10159196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).