3-cyano-5-fluoro-1-(4-methoxybutyl)-N-[(3R)-piperidin-3-yl]-N-propan-2-ylindole-2-carboxamide

C23H31FN4O2 — CID 143750242

IUPAC3-cyano-5-fluoro-1-(4-methoxybutyl)-N-[(3R)-piperidin-3-yl]-N-propan-2-ylindole-2-carboxamide
SMILESCOCCCCn1c(C(=O)N(C(C)C)[C@@H]2CCCNC2)c(C#N)c2cc(F)ccc21
InChIInChI=1S/C23H31FN4O2/c1-16(2)28(18-7-6-10-26-15-18)23(29)22-20(14-25)19-13-17(24)8-9-21(19)27(22)11-4-5-12-30-3/h8-9,13,16,18,26H,4-7,10-12,15H2,1-3H3/t18-/m1/s1
InChIKeyBEKQQXKPEVCOLS-GOSISDBHSA-N
MW414.53 g/mol
LogP3.68
Rot. Bonds8

About 3-cyano-5-fluoro-1-(4-methoxybutyl)-N-[(3R)-piperidin-3-yl]-N-propan-2-ylindole-2-carboxamide

3-cyano-5-fluoro-1-(4-methoxybutyl)-N-[(3R)-piperidin-3-yl]-N-propan-2-ylindole-2-carboxamide (PubChem CID 143750242) has the molecular formula C23H31FN4O2 and a molecular weight of 414.53 g/mol. Its IUPAC name is 3-cyano-5-fluoro-1-(4-methoxybutyl)-N-[(3R)-piperidin-3-yl]-N-propan-2-ylindole-2-carboxamide.

Molecular Properties

Compound Name3-cyano-5-fluoro-1-(4-methoxybutyl)-N-[(3R)-piperidin-3-yl]-N-propan-2-ylindole-2-carboxamide
PubChem CID143750242
Molecular FormulaC23H31FN4O2
Molecular Weight414.53 g/mol
Exact Mass414.24
IUPAC Name3-cyano-5-fluoro-1-(4-methoxybutyl)-N-[(3R)-piperidin-3-yl]-N-propan-2-ylindole-2-carboxamide
SMILESCOCCCCn1c(C(=O)N(C(C)C)[C@@H]2CCCNC2)c(C#N)c2cc(F)ccc21
InChIInChI=1S/C23H31FN4O2/c1-16(2)28(18-7-6-10-26-15-18)23(29)22-20(14-25)19-13-17(24)8-9-21(19)27(22)11-4-5-12-30-3/h8-9,13,16,18,26H,4-7,10-12,15H2,1-3H3/t18-/m1/s1
InChIKeyBEKQQXKPEVCOLS-GOSISDBHSA-N
XLogP3.68
TPSA70.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-cyano-5-fluoro-1-(4-methoxybutyl)-N-[(3R)-piperidin-3-yl]-N-propan-2-ylindole-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

1-(4-methoxybutyl)-N-[(3R)-piperidin-3-yl]-N-propan-2-yl-3-propoxyindole-2-carboxamide;propane
CID 143750165
1-(4-methoxybutyl)-3-phenylmethoxy-N-[(3R)-piperidin-3-yl]-N-propan-2-ylindole-2-carboxamide;hydrochloride
CID 25176175
4-hydroxy-3-(4-methoxybutyl)-N-piperidin-3-yl-N-propan-2-ylbenzamide
CID 143814264
4-methoxy-3-(3-methoxypropoxy)-N-[(3S)-piperidin-3-yl]-N-propan-2-ylbenzamide
CID 24998743
4-cyclohexyloxy-3-(3-methoxypropoxy)-N-[(3R)-piperidin-3-yl]-N-propan-2-ylbenzamide
CID 59223919
8-fluoro-4-(3-methoxypropoxy)-6-methyl-N-piperidin-3-yl-N-propan-2-ylquinoline-2-carboxamide;dihydrochloride
CID 139582045
[4-(2-methoxyethoxy)-2-[[(3R)-piperidin-3-yl]-propan-2-ylcarbamoyl]quinolin-8-yl] 4-fluorobenzoate
CID 71609916
4-(3-chloro-2-fluorophenyl)-3-(3-methoxypropoxy)-N-piperidin-3-yl-N-propan-2-ylbenzamide
CID 42634826
3-(3-methoxypropoxy)-4-phenylmethoxy-N-[(3R)-piperidin-3-yl]-N-propan-2-ylbenzamide
CID 59224193
6-fluoro-N-[(3S,5S)-5-(1-hydroxyethyl)piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide
CID 59356589
4-[1-(dimethylamino)-2-methyl-1-oxopropan-2-yl]oxy-3-(3-methoxypropoxy)-N-[(3R)-piperidin-3-yl]-N-propan-2-ylbenzamide
CID 24997196
ethane;3-(3-methoxypropoxy)-N-[(3R)-piperidin-3-yl]-N-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 143814335

Frequently Asked Questions

What is the IUPAC name of 3-cyano-5-fluoro-1-(4-methoxybutyl)-N-[(3R)-piperidin-3-yl]-N-propan-2-ylindole-2-carboxamide?
The IUPAC name of 3-cyano-5-fluoro-1-(4-methoxybutyl)-N-[(3R)-piperidin-3-yl]-N-propan-2-ylindole-2-carboxamide (CID 143750242) is 3-cyano-5-fluoro-1-(4-methoxybutyl)-N-[(3R)-piperidin-3-yl]-N-propan-2-ylindole-2-carboxamide.
What is the SMILES notation for 3-cyano-5-fluoro-1-(4-methoxybutyl)-N-[(3R)-piperidin-3-yl]-N-propan-2-ylindole-2-carboxamide?
The canonical SMILES for 3-cyano-5-fluoro-1-(4-methoxybutyl)-N-[(3R)-piperidin-3-yl]-N-propan-2-ylindole-2-carboxamide is COCCCCn1c(C(=O)N(C(C)C)[C@@H]2CCCNC2)c(C#N)c2cc(F)ccc21.
What is the InChIKey of 3-cyano-5-fluoro-1-(4-methoxybutyl)-N-[(3R)-piperidin-3-yl]-N-propan-2-ylindole-2-carboxamide?
The InChIKey is BEKQQXKPEVCOLS-GOSISDBHSA-N. The full InChI is InChI=1S/C23H31FN4O2/c1-16(2)28(18-7-6-10-26-15-18)23(29)22-20(14-25)19-13-17(24)8-9-21(19)27(22)11-4-5-12-30-3/h8-9,13,16,18,26H,4-7,10-12,15H2,1-3H3/t18-/m1/s1.
What are the key properties of 3-cyano-5-fluoro-1-(4-methoxybutyl)-N-[(3R)-piperidin-3-yl]-N-propan-2-ylindole-2-carboxamide?
3-cyano-5-fluoro-1-(4-methoxybutyl)-N-[(3R)-piperidin-3-yl]-N-propan-2-ylindole-2-carboxamide has a molecular weight of 414.53 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-5-fluoro-1-(4-methoxybutyl)-N-[(3R)-piperidin-3-yl]-N-propan-2-ylindole-2-carboxamide is sourced from PubChem (CID 143750242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).