N-[(2-chlorophenyl)methyl]-4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)butanamide

C28H23ClFN3O — CID 18847315

IUPACN-[(2-chlorophenyl)methyl]-4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)butanamide
SMILESO=C(CCCc1c(-c2ccc3ccccc3n2)[nH]c2ccc(F)cc12)NCc1ccccc1Cl
InChIInChI=1S/C28H23ClFN3O/c29-23-9-3-1-7-19(23)17-31-27(34)11-5-8-21-22-16-20(30)13-15-25(22)33-28(21)26-14-12-18-6-2-4-10-24(18)32-26/h1-4,6-7,9-10,12-16,33H,5,8,11,17H2,(H,31,34)
InChIKeyVURMUCVBEBADRH-UHFFFAOYSA-N
MW471.96 g/mol
LogP6.81
Rot. Bonds7

About N-[(2-chlorophenyl)methyl]-4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)butanamide

N-[(2-chlorophenyl)methyl]-4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)butanamide (PubChem CID 18847315) has the molecular formula C28H23ClFN3O and a molecular weight of 471.96 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)butanamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)butanamide
PubChem CID18847315
Molecular FormulaC28H23ClFN3O
Molecular Weight471.96 g/mol
Exact Mass471.15
IUPAC NameN-[(2-chlorophenyl)methyl]-4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)butanamide
SMILESO=C(CCCc1c(-c2ccc3ccccc3n2)[nH]c2ccc(F)cc12)NCc1ccccc1Cl
InChIInChI=1S/C28H23ClFN3O/c29-23-9-3-1-7-19(23)17-31-27(34)11-5-8-21-22-16-20(30)13-15-25(22)33-28(21)26-14-12-18-6-2-4-10-24(18)32-26/h1-4,6-7,9-10,12-16,33H,5,8,11,17H2,(H,31,34)
InChIKeyVURMUCVBEBADRH-UHFFFAOYSA-N
XLogP6.81
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.96
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[7-(6-Chloro-1,2,3,4-tetrahydroacridin-9-ylamino)-heptyl]-3-(1H-indol-3-yl)propionamide
CID 11156598
N-[5-(6-Chloro-1,2,3,4-tetrahydroacridin-9-ylamino)-hexyl]-3-(1H-indol-3-yl)propionamide
CID 11249115
N-[8-(6-Chloro-1,2,3,4-tetrahydroacridin-9-ylamino)-octyl]-3-(1H-indol-3-yl)propionamide
CID 11249560
N-[7-(6-Chloro-1,2,3,4-tetrahydroacridin-9-ylamino)-heptyl]-2-(1H-indol-3-yl)acetamide
CID 11283475
N-[6-(6-Chloro-1,2,3,4-tetrahydro-acridin-9-ylamino)-hexyl]4-(1H-Indol-3-yl)-butyramide
CID 11341331
N-[5-(6-Chloro-1,2,3,4-tetrahydroacridin-9-ylamino)-pentyl]-4-(1H-indol-3-yl)butyramide
CID 11432076
7-[(6,8-dichloro-1,2,3,4-tetrahydroacridin-9-yl)amino]-N-[2-(1H-indol-3-yl)ethyl]heptanamide
CID 11706508
6-[(6,8-dichloro-1,2,3,4-tetrahydroacridin-9-yl)amino]-N-[2-(1H-indol-3-yl)ethyl]hexanamide
CID 11555885
6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]-N-[2-(1H-indol-3-yl)ethyl]hexanamide
CID 11562215
7-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]-N-[2-(1H-indol-3-yl)ethyl]heptanamide
CID 11599119
6-[(8-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]-N-[2-(1H-indol-3-yl)ethyl]hexanamide
CID 11606144
N-[5-(6-Chloro-1,2,3,4-tetrahydroacridin-9-ylamino)-pentyl]-3-(1H-indol-3-yl)propionamide
CID 11167725

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)butanamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)butanamide (CID 18847315) is N-[(2-chlorophenyl)methyl]-4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)butanamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)butanamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)butanamide is O=C(CCCc1c(-c2ccc3ccccc3n2)[nH]c2ccc(F)cc12)NCc1ccccc1Cl.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)butanamide?
The InChIKey is VURMUCVBEBADRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClFN3O/c29-23-9-3-1-7-19(23)17-31-27(34)11-5-8-21-22-16-20(30)13-15-25(22)33-28(21)26-14-12-18-6-2-4-10-24(18)32-26/h1-4,6-7,9-10,12-16,33H,5,8,11,17H2,(H,31,34).
What are the key properties of N-[(2-chlorophenyl)methyl]-4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)butanamide?
N-[(2-chlorophenyl)methyl]-4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)butanamide has a molecular weight of 471.96 g/mol, XLogP of 6.81, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)butanamide is sourced from PubChem (CID 18847315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).