N'-[1-(1-methylazepan-4-yl)indol-5-yl]furan-2-carboximidamide

C60H72N12O3 — CID 159739532

IUPACN'-[1-(1-methylazepan-4-yl)indol-5-yl]furan-2-carboximidamide
SMILESCN1CCCC(n2ccc3cc(/N=C(\N)c4ccco4)ccc32)CC1.CN1CCCC(n2ccc3cc(/N=C(\N)c4ccco4)ccc32)CC1.CN1CCCC(n2ccc3cc(/N=C(\N)c4ccco4)ccc32)CC1
InChIInChI=1S/3C20H24N4O/c3*1-23-10-2-4-17(9-11-23)24-12-8-15-14-16(6-7-18(15)24)22-20(21)19-5-3-13-25-19/h3*3,5-8,12-14,17H,2,4,9-11H2,1H3,(H2,21,22)
InChIKeyNCGQVJHLJKELCY-UHFFFAOYSA-N
MW1009.32 g/mol
LogP11.78
Rot. Bonds9

About N'-[1-(1-methylazepan-4-yl)indol-5-yl]furan-2-carboximidamide

N'-[1-(1-methylazepan-4-yl)indol-5-yl]furan-2-carboximidamide (PubChem CID 159739532) has the molecular formula C60H72N12O3 and a molecular weight of 1009.32 g/mol. Its IUPAC name is N'-[1-(1-methylazepan-4-yl)indol-5-yl]furan-2-carboximidamide.

Molecular Properties

Compound NameN'-[1-(1-methylazepan-4-yl)indol-5-yl]furan-2-carboximidamide
PubChem CID159739532
Molecular FormulaC60H72N12O3
Molecular Weight1009.32 g/mol
Exact Mass1008.59
IUPAC NameN'-[1-(1-methylazepan-4-yl)indol-5-yl]furan-2-carboximidamide
SMILESCN1CCCC(n2ccc3cc(/N=C(\N)c4ccco4)ccc32)CC1.CN1CCCC(n2ccc3cc(/N=C(\N)c4ccco4)ccc32)CC1.CN1CCCC(n2ccc3cc(/N=C(\N)c4ccco4)ccc32)CC1
InChIInChI=1S/3C20H24N4O/c3*1-23-10-2-4-17(9-11-23)24-12-8-15-14-16(6-7-18(15)24)22-20(21)19-5-3-13-25-19/h3*3,5-8,12-14,17H,2,4,9-11H2,1H3,(H2,21,22)
InChIKeyNCGQVJHLJKELCY-UHFFFAOYSA-N
XLogP11.78
TPSA179.07 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001009.32
LogP ≤ 511.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N'-[1-(1-methylazepan-4-yl)indol-5-yl]furan-2-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-[1-(1-methylazepan-4-yl)indol-5-yl]furan-2-carboximidamide?
The IUPAC name of N'-[1-(1-methylazepan-4-yl)indol-5-yl]furan-2-carboximidamide (CID 159739532) is N'-[1-(1-methylazepan-4-yl)indol-5-yl]furan-2-carboximidamide.
What is the SMILES notation for N'-[1-(1-methylazepan-4-yl)indol-5-yl]furan-2-carboximidamide?
The canonical SMILES for N'-[1-(1-methylazepan-4-yl)indol-5-yl]furan-2-carboximidamide is CN1CCCC(n2ccc3cc(/N=C(\N)c4ccco4)ccc32)CC1.CN1CCCC(n2ccc3cc(/N=C(\N)c4ccco4)ccc32)CC1.CN1CCCC(n2ccc3cc(/N=C(\N)c4ccco4)ccc32)CC1.
What is the InChIKey of N'-[1-(1-methylazepan-4-yl)indol-5-yl]furan-2-carboximidamide?
The InChIKey is NCGQVJHLJKELCY-UHFFFAOYSA-N. The full InChI is InChI=1S/3C20H24N4O/c3*1-23-10-2-4-17(9-11-23)24-12-8-15-14-16(6-7-18(15)24)22-20(21)19-5-3-13-25-19/h3*3,5-8,12-14,17H,2,4,9-11H2,1H3,(H2,21,22).
What are the key properties of N'-[1-(1-methylazepan-4-yl)indol-5-yl]furan-2-carboximidamide?
N'-[1-(1-methylazepan-4-yl)indol-5-yl]furan-2-carboximidamide has a molecular weight of 1009.32 g/mol, XLogP of 11.78, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(1-methylazepan-4-yl)indol-5-yl]furan-2-carboximidamide is sourced from PubChem (CID 159739532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).